167133724
  -OEChem-04242409482D

 71 74  0     1  0  0  0  0  0999 V2000
   13.9350    3.7132    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1430   -3.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3137    1.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -3.1141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.6108    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1074    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    9.1213   -1.0618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1213   -0.0618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2552   -1.5618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3892   -1.0618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4792   -1.5686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0675    0.2430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4712   -2.6102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2552    0.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3892   -0.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2713   -2.6033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0675   -1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6511   -0.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3733   -3.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524   -1.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    0.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3781    1.1935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5358   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4869   -0.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6045   -1.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -2.6174    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.3567    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7103    1.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6673    2.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6458    2.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9565    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2112   -1.9070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946   -1.9811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1253   -0.6368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9072    0.3748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4745   -3.4602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6538    0.9132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8567    0.9132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1772    0.5208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7786   -0.1694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2773   -3.2232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8164   -1.9334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6049   -1.6757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120   -0.9765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1120   -0.1470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9760   -3.6070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7742   -3.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9606   -0.5379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1625   -0.5225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7413    0.9382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1213    1.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5013    0.9382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5708    1.7828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385   -3.6359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367   -3.6328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1069   -0.5734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917    0.0513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669   -0.5639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999   -0.9472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -1.6339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949   -3.2374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3772    0.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9705    1.3124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1502   -3.7132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1718    2.3519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2962    2.3993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2488    1.5237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6468    2.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0535    2.4376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9359    4.1266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3427    3.5943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
 16  2  1  6  0  0  0
  2 64  1  0  0  0  0
  3 30  2  0  0  0  0
  4  5  2  0  0  0  0
  4 26  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 32  1  6  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 21  1  1  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 33  1  1  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 34  1  6  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 24  1  1  0  0  0
 12 18  1  0  0  0  0
 12 22  1  0  0  0  0
 12 35  1  6  0  0  0
 13 19  1  0  0  0  0
 13 23  1  0  0  0  0
 13 36  1  1  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 25  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  6  0  0  0
 22 53  1  0  0  0  0
 23 26  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 25 26  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 29  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
 28 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 29 30  1  0  0  0  0
 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
 30 31  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
M  CHG  2   5   1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
167133724

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
740

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MQAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAHwAICAAADzzhgAYCAAAAAgAKAIAQAAAAAAAAAAAAAAEAAAAAEBIAgAAAQAAEAAAAAAGY2PGPgAAAAAAAAADQAAaAADAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5R)-5-[(5S,7R,8R,9S,10S,13R,14S,17R)-3-azido-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-fluoro-hexan-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(5R)-5-[(5S,7R,8R,9S,10S,13R,14S,17R)-3-azido-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-fluoro-2-hexanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>R</I>)-5-[(5<I>S</I>,7<I>R</I>,8<I>R</I>,9<I>S</I>,10<I>S</I>,13<I>R</I>,14<I>S</I>,17<I>R</I>)-3-azido-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl]-1-fluorohexan-2-one

> <PUBCHEM_IUPAC_NAME>
(5R)-5-[(5S,7R,8R,9S,10S,13R,14S,17R)-3-azido-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-fluorohexan-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5R)-5-[(5S,7R,8R,9S,10S,13R,14S,17R)-3-azido-10,13-dimethyl-7-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-fluoranyl-hexan-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(5R)-5-[(5S,7R,8R,9S,10S,13R,14S,17R)-3-azido-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-fluoro-hexan-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H40FN3O2/c1-15(4-5-18(30)14-26)19-6-7-20-23-21(9-11-25(19,20)3)24(2)10-8-17(28-29-27)12-16(24)13-22(23)31/h15-17,19-23,31H,4-14H2,1-3H3/t15-,16+,17?,19-,20+,21+,22-,23+,24+,25-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
QCWQIZXWZUVWAM-GOIGBCGRSA-N

> <PUBCHEM_XLOGP3_AA>
7

> <PUBCHEM_EXACT_MASS>
433.31045569

> <PUBCHEM_MOLECULAR_FORMULA>
C25H40FN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
433.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC(=O)CF)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)N=[N+]=[N-])C)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CCC(=O)CF)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CCC(C4)N=[N+]=[N-])C)O)C

> <PUBCHEM_CACTVS_TPSA>
51.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
433.31045569

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  34  6
11  24  5
12  35  6
13  36  5
16  2  6
22  28  6
26  4  3
7  32  6
8  21  5
9  33  5

$$$$
