(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C35H51F3O4S — CID 134451672

IUPAC(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@H](C(CC(O)C(C)(C)C)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H51F3O4S/c1-22(29(20-30(39)31(2,3)4)43(41,42)24-10-8-7-9-11-24)26-14-15-27-25-13-12-23-21-34(40,35(36,37)38)19-18-32(23,5)28(25)16-17-33(26,27)6/h7-12,22,25-30,39-40H,13-21H2,1-6H3/t22-,25-,26+,27-,28-,29?,30?,32-,33+,34-/m0/s1
InChIKeyBXQQVYZEYCMOQR-PBARHHQRSA-N
MW624.85 g/mol
LogP8.13
Rot. Bonds6

About (3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 134451672) has the molecular formula C35H51F3O4S and a molecular weight of 624.85 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID134451672
Molecular FormulaC35H51F3O4S
Molecular Weight624.85 g/mol
Exact Mass624.35
IUPAC Name(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
SMILESC[C@H](C(CC(O)C(C)(C)C)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H51F3O4S/c1-22(29(20-30(39)31(2,3)4)43(41,42)24-10-8-7-9-11-24)26-14-15-27-25-13-12-23-21-34(40,35(36,37)38)19-18-32(23,5)28(25)16-17-33(26,27)6/h7-12,22,25-30,39-40H,13-21H2,1-6H3/t22-,25-,26+,27-,28-,29?,30?,32-,33+,34-/m0/s1
InChIKeyBXQQVYZEYCMOQR-PBARHHQRSA-N
XLogP8.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.85
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 134451672) is (3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is C[C@H](C(CC(O)C(C)(C)C)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is BXQQVYZEYCMOQR-PBARHHQRSA-N. The full InChI is InChI=1S/C35H51F3O4S/c1-22(29(20-30(39)31(2,3)4)43(41,42)24-10-8-7-9-11-24)26-14-15-27-25-13-12-23-21-34(40,35(36,37)38)19-18-32(23,5)28(25)16-17-33(26,27)6/h7-12,22,25-30,39-40H,13-21H2,1-6H3/t22-,25-,26+,27-,28-,29?,30?,32-,33+,34-/m0/s1.
What are the key properties of (3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?
(3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 624.85 g/mol, XLogP of 8.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13S,14S,17R)-17-[(2S)-3-(benzenesulfonyl)-5-hydroxy-6,6-dimethylheptan-2-yl]-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 134451672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).