3247059
  -OEChem-05302104252D

 73 77  0     1  0  0  0  0  0999 V2000
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    2.5357   -3.5184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1968   -1.4661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8750   -0.1614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.2868   -1.9729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.4586   -0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789   -3.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2945   -0.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1642    0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4120   -1.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4037   -3.0218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5179    1.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4749    1.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534    2.1521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1977    2.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
3247059

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
680

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4MAAAAAAAAAAAAAAAEgAAAYAAAAAwYIAAAAAAAGCAAAAAGgAACAAAD1SggAICAAAABgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQACQAAEwAAIAAOAwPAPgAAAAAAAAADAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-3-[(2S)-3,3-dimethyloxiran-2-yl]-1-methyl-propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[(2S)-3,3-dimethyl-2-oxiranyl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,8<I>S</I>,9<I>S</I>,10<I>R</I>,13<I>R</I>,14<I>S</I>,17<I>R</I>)-17-[(2<I>R</I>)-4-[(2<I>S</I>)-3,3-dimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1<I>H</I>-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,8S,9S,10R,13R,14S,17R)-17-[(1R)-3-[(2S)-3,3-dimethyloxiran-2-yl]-1-methyl-propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H44O2/c1-17(6-11-24-25(2,3)29-24)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OSENKJZWYQXHBN-XVYZBDJZSA-N

> <PUBCHEM_XLOGP3_AA>
6.6

> <PUBCHEM_EXACT_MASS>
400.334130642

> <PUBCHEM_MOLECULAR_FORMULA>
C27H44O2

> <PUBCHEM_MOLECULAR_WEIGHT>
400.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CCC1C(O1)(C)C)C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](CC[C@H]1C(O1)(C)C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C

> <PUBCHEM_CACTVS_TPSA>
32.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.334130642

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  19  5
14  24  6
23  2  5
26  25  5
3  15  5
4  30  6
5  31  5
6  32  6
7  33  6

$$$$
