17-[2-(benzenesulfonyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C31H43F3O4S — CID 134451664

IUPAC17-[2-(benzenesulfonyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC12CCC(O)CC1=CCC1C2CCC2(C)C(CC(CC(C)(O)C(F)(F)F)S(=O)(=O)c3ccccc3)CCC12
InChIInChI=1S/C31H43F3O4S/c1-28-15-13-22(35)17-20(28)9-11-25-26-12-10-21(29(26,2)16-14-27(25)28)18-24(19-30(3,36)31(32,33)34)39(37,38)23-7-5-4-6-8-23/h4-9,21-22,24-27,35-36H,10-19H2,1-3H3
InChIKeyGAZXTNXKUVTMLP-UHFFFAOYSA-N
MW568.74 g/mol
LogP6.86
Rot. Bonds6

About 17-[2-(benzenesulfonyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

17-[2-(benzenesulfonyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 134451664) has the molecular formula C31H43F3O4S and a molecular weight of 568.74 g/mol. Its IUPAC name is 17-[2-(benzenesulfonyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name17-[2-(benzenesulfonyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID134451664
Molecular FormulaC31H43F3O4S
Molecular Weight568.74 g/mol
Exact Mass568.28
IUPAC Name17-[2-(benzenesulfonyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC12CCC(O)CC1=CCC1C2CCC2(C)C(CC(CC(C)(O)C(F)(F)F)S(=O)(=O)c3ccccc3)CCC12
InChIInChI=1S/C31H43F3O4S/c1-28-15-13-22(35)17-20(28)9-11-25-26-12-10-21(29(26,2)16-14-27(25)28)18-24(19-30(3,36)31(32,33)34)39(37,38)23-7-5-4-6-8-23/h4-9,21-22,24-27,35-36H,10-19H2,1-3H3
InChIKeyGAZXTNXKUVTMLP-UHFFFAOYSA-N
XLogP6.86
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.74
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 17-[2-(benzenesulfonyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-[2-(benzenesulfonyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of 17-[2-(benzenesulfonyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 134451664) is 17-[2-(benzenesulfonyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for 17-[2-(benzenesulfonyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for 17-[2-(benzenesulfonyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC12CCC(O)CC1=CCC1C2CCC2(C)C(CC(CC(C)(O)C(F)(F)F)S(=O)(=O)c3ccccc3)CCC12.
What is the InChIKey of 17-[2-(benzenesulfonyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is GAZXTNXKUVTMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43F3O4S/c1-28-15-13-22(35)17-20(28)9-11-25-26-12-10-21(29(26,2)16-14-27(25)28)18-24(19-30(3,36)31(32,33)34)39(37,38)23-7-5-4-6-8-23/h4-9,21-22,24-27,35-36H,10-19H2,1-3H3.
What are the key properties of 17-[2-(benzenesulfonyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
17-[2-(benzenesulfonyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 568.74 g/mol, XLogP of 6.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[2-(benzenesulfonyl)-5,5,5-trifluoro-4-hydroxy-4-methylpentyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 134451664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).