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

C29H39F3O4S — CID 134451778

IUPAC(3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
SMILESC[C@H](CS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C29H39F3O4S/c1-18(17-37(35,36)20-7-5-4-6-8-20)22-11-12-23-21-10-9-19-15-28(34,29(30,31)32)14-13-26(19,2)25(21)24(33)16-27(22,23)3/h4-8,18-19,21-23,25,34H,9-17H2,1-3H3/t18-,19-,21+,22-,23+,25-,26+,27-,28+/m1/s1
InChIKeyPDWCZPBQDFFYTR-LJRSKCCWSA-N
MW540.69 g/mol
LogP6.23
Rot. Bonds4

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

(3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one (PubChem CID 134451778) has the molecular formula C29H39F3O4S and a molecular weight of 540.69 g/mol. Its IUPAC name is (3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name(3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
PubChem CID134451778
Molecular FormulaC29H39F3O4S
Molecular Weight540.69 g/mol
Exact Mass540.25
IUPAC Name(3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
SMILESC[C@H](CS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C29H39F3O4S/c1-18(17-37(35,36)20-7-5-4-6-8-20)22-11-12-23-21-10-9-19-15-28(34,29(30,31)32)14-13-26(19,2)25(21)24(33)16-27(22,23)3/h4-8,18-19,21-23,25,34H,9-17H2,1-3H3/t18-,19-,21+,22-,23+,25-,26+,27-,28+/m1/s1
InChIKeyPDWCZPBQDFFYTR-LJRSKCCWSA-N
XLogP6.23
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one?
The IUPAC name of (3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one (CID 134451778) is (3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one.
What is the SMILES notation for (3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one?
The canonical SMILES for (3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one is C[C@H](CS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3C(=O)C[C@]12C.
What is the InChIKey of (3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one?
The InChIKey is PDWCZPBQDFFYTR-LJRSKCCWSA-N. The full InChI is InChI=1S/C29H39F3O4S/c1-18(17-37(35,36)20-7-5-4-6-8-20)22-11-12-23-21-10-9-19-15-28(34,29(30,31)32)14-13-26(19,2)25(21)24(33)16-27(22,23)3/h4-8,18-19,21-23,25,34H,9-17H2,1-3H3/t18-,19-,21+,22-,23+,25-,26+,27-,28+/m1/s1.
What are the key properties of (3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one?
(3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one has a molecular weight of 540.69 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8S,9S,10S,13S,14S,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 134451778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).