(3S,8S,9S,10R,13R,14R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8,10,13-trimethyl-3-(trifluoromethyl)-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C30H41F3O3S — CID 142332832

IUPAC(3S,8S,9S,10R,13R,14R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8,10,13-trimethyl-3-(trifluoromethyl)-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@H](CS(=O)(=O)c1ccccc1)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC=C2C[C@](O)(C(F)(F)F)CC[C@@]21C
InChIInChI=1S/C30H41F3O3S/c1-20(19-37(35,36)22-8-6-5-7-9-22)23-10-11-24-27(23,3)15-13-25-26(2)16-17-29(34,30(31,32)33)18-21(26)12-14-28(24,25)4/h5-9,12,20,23-25,34H,10-11,13-19H2,1-4H3/t20-,23-,24-,25-,26+,27-,28+,29+/m1/s1
InChIKeyBCNWCECKRYXQQQ-MLXZOPIISA-N
MW538.72 g/mol
LogP7.36
Rot. Bonds4

About (3S,8S,9S,10R,13R,14R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8,10,13-trimethyl-3-(trifluoromethyl)-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13R,14R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8,10,13-trimethyl-3-(trifluoromethyl)-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 142332832) has the molecular formula C30H41F3O3S and a molecular weight of 538.72 g/mol. Its IUPAC name is (3S,8S,9S,10R,13R,14R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8,10,13-trimethyl-3-(trifluoromethyl)-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8S,9S,10R,13R,14R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8,10,13-trimethyl-3-(trifluoromethyl)-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID142332832
Molecular FormulaC30H41F3O3S
Molecular Weight538.72 g/mol
Exact Mass538.27
IUPAC Name(3S,8S,9S,10R,13R,14R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8,10,13-trimethyl-3-(trifluoromethyl)-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@H](CS(=O)(=O)c1ccccc1)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC=C2C[C@](O)(C(F)(F)F)CC[C@@]21C
InChIInChI=1S/C30H41F3O3S/c1-20(19-37(35,36)22-8-6-5-7-9-22)23-10-11-24-27(23,3)15-13-25-26(2)16-17-29(34,30(31,32)33)18-21(26)12-14-28(24,25)4/h5-9,12,20,23-25,34H,10-11,13-19H2,1-4H3/t20-,23-,24-,25-,26+,27-,28+,29+/m1/s1
InChIKeyBCNWCECKRYXQQQ-MLXZOPIISA-N
XLogP7.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.72
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,8S,9S,10R,13R,14R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8,10,13-trimethyl-3-(trifluoromethyl)-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13R,14R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8,10,13-trimethyl-3-(trifluoromethyl)-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8S,9S,10R,13R,14R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8,10,13-trimethyl-3-(trifluoromethyl)-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 142332832) is (3S,8S,9S,10R,13R,14R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8,10,13-trimethyl-3-(trifluoromethyl)-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8S,9S,10R,13R,14R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8,10,13-trimethyl-3-(trifluoromethyl)-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8S,9S,10R,13R,14R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8,10,13-trimethyl-3-(trifluoromethyl)-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@H](CS(=O)(=O)c1ccccc1)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC=C2C[C@](O)(C(F)(F)F)CC[C@@]21C.
What is the InChIKey of (3S,8S,9S,10R,13R,14R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8,10,13-trimethyl-3-(trifluoromethyl)-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is BCNWCECKRYXQQQ-MLXZOPIISA-N. The full InChI is InChI=1S/C30H41F3O3S/c1-20(19-37(35,36)22-8-6-5-7-9-22)23-10-11-24-27(23,3)15-13-25-26(2)16-17-29(34,30(31,32)33)18-21(26)12-14-28(24,25)4/h5-9,12,20,23-25,34H,10-11,13-19H2,1-4H3/t20-,23-,24-,25-,26+,27-,28+,29+/m1/s1.
What are the key properties of (3S,8S,9S,10R,13R,14R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8,10,13-trimethyl-3-(trifluoromethyl)-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,8S,9S,10R,13R,14R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8,10,13-trimethyl-3-(trifluoromethyl)-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 538.72 g/mol, XLogP of 7.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13R,14R,17R)-17-[(2S)-1-(benzenesulfonyl)propan-2-yl]-8,10,13-trimethyl-3-(trifluoromethyl)-2,4,7,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 142332832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).