(3R,5S,8R,9S,10S,13R,14S,17R)-3-(1-ethylsulfanylethenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

C31H54OS — CID 14702630

IUPAC(3R,5S,8R,9S,10S,13R,14S,17R)-3-(1-ethylsulfanylethenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESC=C(SCC)[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]32)C1
InChIInChI=1S/C31H54OS/c1-8-33-23(5)31(32)19-18-29(6)24(20-31)12-13-25-27-15-14-26(22(4)11-9-10-21(2)3)30(27,7)17-16-28(25)29/h21-22,24-28,32H,5,8-20H2,1-4,6-7H3/t22-,24+,25+,26-,27+,28+,29+,30-,31-/m1/s1
InChIKeyIOFGYLUEOQHXBA-KYRHUBEWSA-N
MW474.84 g/mol
LogP9.11
Rot. Bonds8

About (3R,5S,8R,9S,10S,13R,14S,17R)-3-(1-ethylsulfanylethenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

(3R,5S,8R,9S,10S,13R,14S,17R)-3-(1-ethylsulfanylethenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 14702630) has the molecular formula C31H54OS and a molecular weight of 474.84 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13R,14S,17R)-3-(1-ethylsulfanylethenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3R,5S,8R,9S,10S,13R,14S,17R)-3-(1-ethylsulfanylethenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
PubChem CID14702630
Molecular FormulaC31H54OS
Molecular Weight474.84 g/mol
Exact Mass474.39
IUPAC Name(3R,5S,8R,9S,10S,13R,14S,17R)-3-(1-ethylsulfanylethenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
SMILESC=C(SCC)[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]32)C1
InChIInChI=1S/C31H54OS/c1-8-33-23(5)31(32)19-18-29(6)24(20-31)12-13-25-27-15-14-26(22(4)11-9-10-21(2)3)30(27,7)17-16-28(25)29/h21-22,24-28,32H,5,8-20H2,1-4,6-7H3/t22-,24+,25+,26-,27+,28+,29+,30-,31-/m1/s1
InChIKeyIOFGYLUEOQHXBA-KYRHUBEWSA-N
XLogP9.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.84
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,5S,8R,9S,10S,13R,14S,17R)-3-(1-ethylsulfanylethenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[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

(3S,5S)-3,10,13-trimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154792784
(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,1'-cyclopropane]
CID 10597040
(8R,9S,10S,13R,14S,17R)-3,3,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
CID 154572986
3-butyl-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154792806
(10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 170909497
(3R,5S,8R,9S,10S,13R,14S,17R)-3-[2-(iodoniacycloprop-2-yl)ethyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 10437954
CID 10795461
CID 10795461
(3R,8R,9S,10S,13R,14S,17R)-3-[(1-hydroxycyclohexyl)methyl]-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 101046434
2-[(5S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]acetonitrile
CID 10137380
(5S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(methylsulfinylmethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 10183329
(5R,8R,14R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 45048634
(5S,8R,9S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70575638

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9S,10S,13R,14S,17R)-3-(1-ethylsulfanylethenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3R,5S,8R,9S,10S,13R,14S,17R)-3-(1-ethylsulfanylethenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol (CID 14702630) is (3R,5S,8R,9S,10S,13R,14S,17R)-3-(1-ethylsulfanylethenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3R,5S,8R,9S,10S,13R,14S,17R)-3-(1-ethylsulfanylethenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3R,5S,8R,9S,10S,13R,14S,17R)-3-(1-ethylsulfanylethenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is C=C(SCC)[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]32)C1.
What is the InChIKey of (3R,5S,8R,9S,10S,13R,14S,17R)-3-(1-ethylsulfanylethenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
The InChIKey is IOFGYLUEOQHXBA-KYRHUBEWSA-N. The full InChI is InChI=1S/C31H54OS/c1-8-33-23(5)31(32)19-18-29(6)24(20-31)12-13-25-27-15-14-26(22(4)11-9-10-21(2)3)30(27,7)17-16-28(25)29/h21-22,24-28,32H,5,8-20H2,1-4,6-7H3/t22-,24+,25+,26-,27+,28+,29+,30-,31-/m1/s1.
What are the key properties of (3R,5S,8R,9S,10S,13R,14S,17R)-3-(1-ethylsulfanylethenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol?
(3R,5S,8R,9S,10S,13R,14S,17R)-3-(1-ethylsulfanylethenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 474.84 g/mol, XLogP of 9.11, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R,9S,10S,13R,14S,17R)-3-(1-ethylsulfanylethenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 14702630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).