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

C36H54O4S — CID 134451773

IUPAC(17R)-17-[2-(benzenesulfonyl)-3-(1-hydroxy-4,4-dimethylcyclohexyl)propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC1(C)CCC(O)(CC(C[C@H]2CCC3C4CC=C5CC(O)CCC5(C)C4CCC32C)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C36H54O4S/c1-33(2)18-20-36(38,21-19-33)24-29(41(39,40)28-8-6-5-7-9-28)23-26-11-13-31-30-12-10-25-22-27(37)14-16-34(25,3)32(30)15-17-35(26,31)4/h5-10,26-27,29-32,37-38H,11-24H2,1-4H3/t26-,27?,29?,30?,31?,32?,34?,35?/m1/s1
InChIKeySIAVFQPFXUEYRU-ZNBDWBHISA-N
MW582.89 g/mol
LogP7.88
Rot. Bonds6

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

(17R)-17-[2-(benzenesulfonyl)-3-(1-hydroxy-4,4-dimethylcyclohexyl)propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 134451773) has the molecular formula C36H54O4S and a molecular weight of 582.89 g/mol. Its IUPAC name is (17R)-17-[2-(benzenesulfonyl)-3-(1-hydroxy-4,4-dimethylcyclohexyl)propyl]-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 Name(17R)-17-[2-(benzenesulfonyl)-3-(1-hydroxy-4,4-dimethylcyclohexyl)propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID134451773
Molecular FormulaC36H54O4S
Molecular Weight582.89 g/mol
Exact Mass582.37
IUPAC Name(17R)-17-[2-(benzenesulfonyl)-3-(1-hydroxy-4,4-dimethylcyclohexyl)propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC1(C)CCC(O)(CC(C[C@H]2CCC3C4CC=C5CC(O)CCC5(C)C4CCC32C)S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C36H54O4S/c1-33(2)18-20-36(38,21-19-33)24-29(41(39,40)28-8-6-5-7-9-28)23-26-11-13-31-30-12-10-25-22-27(37)14-16-34(25,3)32(30)15-17-35(26,31)4/h5-10,26-27,29-32,37-38H,11-24H2,1-4H3/t26-,27?,29?,30?,31?,32?,34?,35?/m1/s1
InChIKeySIAVFQPFXUEYRU-ZNBDWBHISA-N
XLogP7.88
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.89
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(benzenesulfonyl)-3-[(17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]oxolan-3-ol
CID 170249282
(10R,13R,17R)-17-(3-cyclopentyl-2-hydroxypropyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170099963
17-[(2S)-3-cyclopentyl-2-hydroxypropyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 167251765
ethane;17-[4-(1-hydroxycyclopropyl)butyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 168939557
(17R)-17-(2-hydroxy-5-methylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;propane
CID 142521835
sodium [(3S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]methyl hydrogen sulfate
CID 54608550
ethane;17-[4-(1-hydroxycyclopropyl)butyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230500
(3S,8S,17R)-10,13-dimethyl-17-(3,3,3-trifluoro-2-hydroxypropyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 170098793
10,13-dimethyl-17-(3-methylbutyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 134455184
(8R,9R,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;sulfuric acid
CID 69223691
(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-[(E,3S,6R)-3,6,7-trimethyloct-4-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 146180812
17-(3,3-difluoropropyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 178166015

Frequently Asked Questions

What is the IUPAC name of (17R)-17-[2-(benzenesulfonyl)-3-(1-hydroxy-4,4-dimethylcyclohexyl)propyl]-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 (17R)-17-[2-(benzenesulfonyl)-3-(1-hydroxy-4,4-dimethylcyclohexyl)propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 134451773) is (17R)-17-[2-(benzenesulfonyl)-3-(1-hydroxy-4,4-dimethylcyclohexyl)propyl]-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 (17R)-17-[2-(benzenesulfonyl)-3-(1-hydroxy-4,4-dimethylcyclohexyl)propyl]-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 (17R)-17-[2-(benzenesulfonyl)-3-(1-hydroxy-4,4-dimethylcyclohexyl)propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC1(C)CCC(O)(CC(C[C@H]2CCC3C4CC=C5CC(O)CCC5(C)C4CCC32C)S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of (17R)-17-[2-(benzenesulfonyl)-3-(1-hydroxy-4,4-dimethylcyclohexyl)propyl]-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 SIAVFQPFXUEYRU-ZNBDWBHISA-N. The full InChI is InChI=1S/C36H54O4S/c1-33(2)18-20-36(38,21-19-33)24-29(41(39,40)28-8-6-5-7-9-28)23-26-11-13-31-30-12-10-25-22-27(37)14-16-34(25,3)32(30)15-17-35(26,31)4/h5-10,26-27,29-32,37-38H,11-24H2,1-4H3/t26-,27?,29?,30?,31?,32?,34?,35?/m1/s1.
What are the key properties of (17R)-17-[2-(benzenesulfonyl)-3-(1-hydroxy-4,4-dimethylcyclohexyl)propyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(17R)-17-[2-(benzenesulfonyl)-3-(1-hydroxy-4,4-dimethylcyclohexyl)propyl]-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 582.89 g/mol, XLogP of 7.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (17R)-17-[2-(benzenesulfonyl)-3-(1-hydroxy-4,4-dimethylcyclohexyl)propyl]-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 134451773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).