(3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(4,4-difluoro-1-hydroxycyclohexyl)butan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;6,6-difluoro-1-oxaspiro[2.5]octane;methane

C75H116F4O8S2 — CID 158226500

IUPAC(3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(4,4-difluoro-1-hydroxycyclohexyl)butan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;6,6-difluoro-1-oxaspiro[2.5]octane;methane
SMILESC.C.C.CC[C@]1(O)CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)C(CC4(O)CCC(F)(F)CC4)S(=O)(=O)c4ccccc4)CC[C@@H]32)C1.CC[C@]1(O)CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CS(=O)(=O)c4ccccc4)CC[C@@H]32)C1.FC1(F)CCC2(CC1)CO2
InChIInChI=1S/C36H52F2O4S.C29H42O3S.C7H10F2O.3CH4/c1-4-34(39)17-15-27-25(22-34)10-11-29-28(27)14-16-33(3)30(12-13-31(29)33)24(2)32(43(41,42)26-8-6-5-7-9-26)23-35(40)18-20-36(37,38)21-19-35;1-4-29(30)17-15-23-21(18-29)10-11-25-24(23)14-16-28(3)26(12-13-27(25)28)20(2)19-33(31,32)22-8-6-5-7-9-22;8-7(9)3-1-6(2-4-7)5-10-6;;;/h5-10,24,27-32,39-40H,4,11-23H2,1-3H3;5-10,20,23-27,30H,4,11-19H2,1-3H3;1-5H2;3*1H4/t24-,27-,28+,29+,30+,31-,32?,33+,34-;20-,23+,24-,25-,26-,27+,28-,29+;;;;/m01..../s1
InChIKeyGDWADMHOHYATEZ-COELMEJESA-N
MW1285.87 g/mol
LogP18.42
Rot. Bonds12

About (3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(4,4-difluoro-1-hydroxycyclohexyl)butan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;6,6-difluoro-1-oxaspiro[2.5]octane;methane

(3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(4,4-difluoro-1-hydroxycyclohexyl)butan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;6,6-difluoro-1-oxaspiro[2.5]octane;methane (PubChem CID 158226500) has the molecular formula C75H116F4O8S2 and a molecular weight of 1285.87 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(4,4-difluoro-1-hydroxycyclohexyl)butan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;6,6-difluoro-1-oxaspiro[2.5]octane;methane.

Molecular Properties

Compound Name(3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(4,4-difluoro-1-hydroxycyclohexyl)butan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;6,6-difluoro-1-oxaspiro[2.5]octane;methane
PubChem CID158226500
Molecular FormulaC75H116F4O8S2
Molecular Weight1285.87 g/mol
Exact Mass1284.80
IUPAC Name(3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(4,4-difluoro-1-hydroxycyclohexyl)butan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;6,6-difluoro-1-oxaspiro[2.5]octane;methane
SMILESC.C.C.CC[C@]1(O)CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)C(CC4(O)CCC(F)(F)CC4)S(=O)(=O)c4ccccc4)CC[C@@H]32)C1.CC[C@]1(O)CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CS(=O)(=O)c4ccccc4)CC[C@@H]32)C1.FC1(F)CCC2(CC1)CO2
InChIInChI=1S/C36H52F2O4S.C29H42O3S.C7H10F2O.3CH4/c1-4-34(39)17-15-27-25(22-34)10-11-29-28(27)14-16-33(3)30(12-13-31(29)33)24(2)32(43(41,42)26-8-6-5-7-9-26)23-35(40)18-20-36(37,38)21-19-35;1-4-29(30)17-15-23-21(18-29)10-11-25-24(23)14-16-28(3)26(12-13-27(25)28)20(2)19-33(31,32)22-8-6-5-7-9-22;8-7(9)3-1-6(2-4-7)5-10-6;;;/h5-10,24,27-32,39-40H,4,11-23H2,1-3H3;5-10,20,23-27,30H,4,11-19H2,1-3H3;1-5H2;3*1H4/t24-,27-,28+,29+,30+,31-,32?,33+,34-;20-,23+,24-,25-,26-,27+,28-,29+;;;;/m01..../s1
InChIKeyGDWADMHOHYATEZ-COELMEJESA-N
XLogP18.42
TPSA141.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001285.87
LogP ≤ 518.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(4,4-difluoro-1-hydroxycyclohexyl)butan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;6,6-difluoro-1-oxaspiro[2.5]octane;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(4,4-difluoro-1-hydroxycyclohexyl)butan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;6,6-difluoro-1-oxaspiro[2.5]octane;methane?
The IUPAC name of (3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(4,4-difluoro-1-hydroxycyclohexyl)butan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;6,6-difluoro-1-oxaspiro[2.5]octane;methane (CID 158226500) is (3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(4,4-difluoro-1-hydroxycyclohexyl)butan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;6,6-difluoro-1-oxaspiro[2.5]octane;methane.
What is the SMILES notation for (3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(4,4-difluoro-1-hydroxycyclohexyl)butan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;6,6-difluoro-1-oxaspiro[2.5]octane;methane?
The canonical SMILES for (3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(4,4-difluoro-1-hydroxycyclohexyl)butan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;6,6-difluoro-1-oxaspiro[2.5]octane;methane is C.C.C.CC[C@]1(O)CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)C(CC4(O)CCC(F)(F)CC4)S(=O)(=O)c4ccccc4)CC[C@@H]32)C1.CC[C@]1(O)CC[C@H]2C(=CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CS(=O)(=O)c4ccccc4)CC[C@@H]32)C1.FC1(F)CCC2(CC1)CO2.
What is the InChIKey of (3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(4,4-difluoro-1-hydroxycyclohexyl)butan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;6,6-difluoro-1-oxaspiro[2.5]octane;methane?
The InChIKey is GDWADMHOHYATEZ-COELMEJESA-N. The full InChI is InChI=1S/C36H52F2O4S.C29H42O3S.C7H10F2O.3CH4/c1-4-34(39)17-15-27-25(22-34)10-11-29-28(27)14-16-33(3)30(12-13-31(29)33)24(2)32(43(41,42)26-8-6-5-7-9-26)23-35(40)18-20-36(37,38)21-19-35;1-4-29(30)17-15-23-21(18-29)10-11-25-24(23)14-16-28(3)26(12-13-27(25)28)20(2)19-33(31,32)22-8-6-5-7-9-22;8-7(9)3-1-6(2-4-7)5-10-6;;;/h5-10,24,27-32,39-40H,4,11-23H2,1-3H3;5-10,20,23-27,30H,4,11-19H2,1-3H3;1-5H2;3*1H4/t24-,27-,28+,29+,30+,31-,32?,33+,34-;20-,23+,24-,25-,26-,27+,28-,29+;;;;/m01..../s1.
What are the key properties of (3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(4,4-difluoro-1-hydroxycyclohexyl)butan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;6,6-difluoro-1-oxaspiro[2.5]octane;methane?
(3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(4,4-difluoro-1-hydroxycyclohexyl)butan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;6,6-difluoro-1-oxaspiro[2.5]octane;methane has a molecular weight of 1285.87 g/mol, XLogP of 18.42, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-4-(4,4-difluoro-1-hydroxycyclohexyl)butan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(3S,8R,9S,10R,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-ethyl-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;6,6-difluoro-1-oxaspiro[2.5]octane;methane is sourced from PubChem (CID 158226500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).