(3S)-17-[2-(benzenesulfonyl)-3-(4-tert-butyl-1-hydroxycyclohexyl)propyl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C39H59F3O4S — CID 134451808

IUPAC(3S)-17-[2-(benzenesulfonyl)-3-(4-tert-butyl-1-hydroxycyclohexyl)propyl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)(C)C1CCC(O)(CC(CC2CCC3C4CCC5C[C@](O)(C(F)(F)F)CCC5(C)C4CCC23C)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C39H59F3O4S/c1-34(2,3)26-15-19-37(43,20-16-26)25-30(47(45,46)29-9-7-6-8-10-29)23-27-12-14-32-31-13-11-28-24-38(44,39(40,41)42)22-21-36(28,5)33(31)17-18-35(27,32)4/h6-10,26-28,30-33,43-44H,11-25H2,1-5H3/t26?,27?,28?,30?,31?,32?,33?,35?,36?,37?,38-/m0/s1
InChIKeyDWFQCUDMGOZJHA-WPFXYXPDSA-N
MW680.96 g/mol
LogP9.53
Rot. Bonds6

About (3S)-17-[2-(benzenesulfonyl)-3-(4-tert-butyl-1-hydroxycyclohexyl)propyl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3S)-17-[2-(benzenesulfonyl)-3-(4-tert-butyl-1-hydroxycyclohexyl)propyl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 134451808) has the molecular formula C39H59F3O4S and a molecular weight of 680.96 g/mol. Its IUPAC name is (3S)-17-[2-(benzenesulfonyl)-3-(4-tert-butyl-1-hydroxycyclohexyl)propyl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S)-17-[2-(benzenesulfonyl)-3-(4-tert-butyl-1-hydroxycyclohexyl)propyl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID134451808
Molecular FormulaC39H59F3O4S
Molecular Weight680.96 g/mol
Exact Mass680.41
IUPAC Name(3S)-17-[2-(benzenesulfonyl)-3-(4-tert-butyl-1-hydroxycyclohexyl)propyl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESCC(C)(C)C1CCC(O)(CC(CC2CCC3C4CCC5C[C@](O)(C(F)(F)F)CCC5(C)C4CCC23C)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C39H59F3O4S/c1-34(2,3)26-15-19-37(43,20-16-26)25-30(47(45,46)29-9-7-6-8-10-29)23-27-12-14-32-31-13-11-28-24-38(44,39(40,41)42)22-21-36(28,5)33(31)17-18-35(27,32)4/h6-10,26-28,30-33,43-44H,11-25H2,1-5H3/t26?,27?,28?,30?,31?,32?,33?,35?,36?,37?,38-/m0/s1
InChIKeyDWFQCUDMGOZJHA-WPFXYXPDSA-N
XLogP9.53
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.96
LogP ≤ 59.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-17-[2-(benzenesulfonyl)-3-(4-tert-butyl-1-hydroxycyclohexyl)propyl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Related Compounds

(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,6R)-4-(benzenesulfonyl)-6-hydroxy-7,7-dimethyloctan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134452048
(17R)-17-[2-(benzenesulfonyl)-3-(1-hydroxy-4,4-dimethylcyclohexyl)propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134451773
17-[3-(benzenesulfonyl)-6,6-dimethylheptyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 142333003
(3S)-17-(5,5-dimethylhexyl)-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 170249359
(1S,3R,4S)-4-[(3S,5S,9S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-phenylpentane-1,3-diol
CID 163584333
(1R,3R,4S)-4-[(3S,5S,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-1-phenylpentane-1,3-diol
CID 134455049
3-[2-(benzenesulfonyl)-3-[(17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]oxolan-3-ol
CID 170249282
(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,5S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 159139784
[(3R,7R)-7-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2,2-dimethyloctan-3-yl] benzoate
CID 134452066
(3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 174290742
(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134451615
(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 134451625

Frequently Asked Questions

What is the IUPAC name of (3S)-17-[2-(benzenesulfonyl)-3-(4-tert-butyl-1-hydroxycyclohexyl)propyl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S)-17-[2-(benzenesulfonyl)-3-(4-tert-butyl-1-hydroxycyclohexyl)propyl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 134451808) is (3S)-17-[2-(benzenesulfonyl)-3-(4-tert-butyl-1-hydroxycyclohexyl)propyl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S)-17-[2-(benzenesulfonyl)-3-(4-tert-butyl-1-hydroxycyclohexyl)propyl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S)-17-[2-(benzenesulfonyl)-3-(4-tert-butyl-1-hydroxycyclohexyl)propyl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is CC(C)(C)C1CCC(O)(CC(CC2CCC3C4CCC5C[C@](O)(C(F)(F)F)CCC5(C)C4CCC23C)S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of (3S)-17-[2-(benzenesulfonyl)-3-(4-tert-butyl-1-hydroxycyclohexyl)propyl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is DWFQCUDMGOZJHA-WPFXYXPDSA-N. The full InChI is InChI=1S/C39H59F3O4S/c1-34(2,3)26-15-19-37(43,20-16-26)25-30(47(45,46)29-9-7-6-8-10-29)23-27-12-14-32-31-13-11-28-24-38(44,39(40,41)42)22-21-36(28,5)33(31)17-18-35(27,32)4/h6-10,26-28,30-33,43-44H,11-25H2,1-5H3/t26?,27?,28?,30?,31?,32?,33?,35?,36?,37?,38-/m0/s1.
What are the key properties of (3S)-17-[2-(benzenesulfonyl)-3-(4-tert-butyl-1-hydroxycyclohexyl)propyl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3S)-17-[2-(benzenesulfonyl)-3-(4-tert-butyl-1-hydroxycyclohexyl)propyl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 680.96 g/mol, XLogP of 9.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-17-[2-(benzenesulfonyl)-3-(4-tert-butyl-1-hydroxycyclohexyl)propyl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 134451808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).