(3S,8R,9S,10S,13S,14S)-17-[(2S,5S)-3-(benzenesulfonyl)-5-cyclohexyl-5-hydroxypentan-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

C37H55F3O4S — CID 134451783

IUPAC(3S,8R,9S,10S,13S,14S)-17-[(2S,5S)-3-(benzenesulfonyl)-5-cyclohexyl-5-hydroxypentan-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
SMILESC[C@@H](C1CC[C@H]2[C@@H]3CCC4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C)C(C[C@H](O)C1CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C37H55F3O4S/c1-24(33(22-32(41)25-10-6-4-7-11-25)45(43,44)27-12-8-5-9-13-27)29-16-17-30-28-15-14-26-23-36(42,37(38,39)40)21-20-34(26,2)31(28)18-19-35(29,30)3/h5,8-9,12-13,24-26,28-33,41-42H,4,6-7,10-11,14-23H2,1-3H3/t24-,26?,28-,29?,30-,31-,32-,33?,34-,35+,36-/m0/s1
InChIKeyKAERMQXGYDSKHT-WZPMSKCZSA-N
MW652.90 g/mol
LogP8.75
Rot. Bonds7

About (3S,8R,9S,10S,13S,14S)-17-[(2S,5S)-3-(benzenesulfonyl)-5-cyclohexyl-5-hydroxypentan-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

(3S,8R,9S,10S,13S,14S)-17-[(2S,5S)-3-(benzenesulfonyl)-5-cyclohexyl-5-hydroxypentan-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 (PubChem CID 134451783) has the molecular formula C37H55F3O4S and a molecular weight of 652.90 g/mol. Its IUPAC name is (3S,8R,9S,10S,13S,14S)-17-[(2S,5S)-3-(benzenesulfonyl)-5-cyclohexyl-5-hydroxypentan-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.

Molecular Properties

Compound Name(3S,8R,9S,10S,13S,14S)-17-[(2S,5S)-3-(benzenesulfonyl)-5-cyclohexyl-5-hydroxypentan-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
PubChem CID134451783
Molecular FormulaC37H55F3O4S
Molecular Weight652.90 g/mol
Exact Mass652.38
IUPAC Name(3S,8R,9S,10S,13S,14S)-17-[(2S,5S)-3-(benzenesulfonyl)-5-cyclohexyl-5-hydroxypentan-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
SMILESC[C@@H](C1CC[C@H]2[C@@H]3CCC4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C)C(C[C@H](O)C1CCCCC1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C37H55F3O4S/c1-24(33(22-32(41)25-10-6-4-7-11-25)45(43,44)27-12-8-5-9-13-27)29-16-17-30-28-15-14-26-23-36(42,37(38,39)40)21-20-34(26,2)31(28)18-19-35(29,30)3/h5,8-9,12-13,24-26,28-33,41-42H,4,6-7,10-11,14-23H2,1-3H3/t24-,26?,28-,29?,30-,31-,32-,33?,34-,35+,36-/m0/s1
InChIKeyKAERMQXGYDSKHT-WZPMSKCZSA-N
XLogP8.75
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.90
LogP ≤ 58.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,8R,9S,10S,13S,14S)-17-[(2S,5S)-3-(benzenesulfonyl)-5-cyclohexyl-5-hydroxypentan-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10S,13S,14S)-17-[(2S,5S)-3-(benzenesulfonyl)-5-cyclohexyl-5-hydroxypentan-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?
The IUPAC name of (3S,8R,9S,10S,13S,14S)-17-[(2S,5S)-3-(benzenesulfonyl)-5-cyclohexyl-5-hydroxypentan-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 134451783) is (3S,8R,9S,10S,13S,14S)-17-[(2S,5S)-3-(benzenesulfonyl)-5-cyclohexyl-5-hydroxypentan-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.
What is the SMILES notation for (3S,8R,9S,10S,13S,14S)-17-[(2S,5S)-3-(benzenesulfonyl)-5-cyclohexyl-5-hydroxypentan-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?
The canonical SMILES for (3S,8R,9S,10S,13S,14S)-17-[(2S,5S)-3-(benzenesulfonyl)-5-cyclohexyl-5-hydroxypentan-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 is C[C@@H](C1CC[C@H]2[C@@H]3CCC4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C)C(C[C@H](O)C1CCCCC1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (3S,8R,9S,10S,13S,14S)-17-[(2S,5S)-3-(benzenesulfonyl)-5-cyclohexyl-5-hydroxypentan-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?
The InChIKey is KAERMQXGYDSKHT-WZPMSKCZSA-N. The full InChI is InChI=1S/C37H55F3O4S/c1-24(33(22-32(41)25-10-6-4-7-11-25)45(43,44)27-12-8-5-9-13-27)29-16-17-30-28-15-14-26-23-36(42,37(38,39)40)21-20-34(26,2)31(28)18-19-35(29,30)3/h5,8-9,12-13,24-26,28-33,41-42H,4,6-7,10-11,14-23H2,1-3H3/t24-,26?,28-,29?,30-,31-,32-,33?,34-,35+,36-/m0/s1.
What are the key properties of (3S,8R,9S,10S,13S,14S)-17-[(2S,5S)-3-(benzenesulfonyl)-5-cyclohexyl-5-hydroxypentan-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?
(3S,8R,9S,10S,13S,14S)-17-[(2S,5S)-3-(benzenesulfonyl)-5-cyclohexyl-5-hydroxypentan-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 has a molecular weight of 652.90 g/mol, XLogP of 8.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8R,9S,10S,13S,14S)-17-[(2S,5S)-3-(benzenesulfonyl)-5-cyclohexyl-5-hydroxypentan-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 is sourced from PubChem (CID 134451783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).