(3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-5-(3-methoxyphenyl)pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol

C31H48O4 — CID 56846928

IUPAC(3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-5-(3-methoxyphenyl)pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
SMILESCOc1cccc(CCC[C@](C)(O)[C@H]2CC[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)c1
InChIInChI=1S/C31H48O4/c1-29-15-12-21(32)18-26(29)27(33)19-23-24-10-11-28(30(24,2)16-13-25(23)29)31(3,34)14-6-8-20-7-5-9-22(17-20)35-4/h5,7,9,17,21,23-28,32-34H,6,8,10-16,18-19H2,1-4H3/t21-,23-,24-,25-,26+,27-,28-,29+,30-,31-/m0/s1
InChIKeyQJRHJDCUHOQBEP-ATVPQNKISA-N
MW484.72 g/mol
LogP5.76
Rot. Bonds6

About (3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-5-(3-methoxyphenyl)pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol

(3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-5-(3-methoxyphenyl)pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol (PubChem CID 56846928) has the molecular formula C31H48O4 and a molecular weight of 484.72 g/mol. Its IUPAC name is (3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-5-(3-methoxyphenyl)pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol.

Molecular Properties

Compound Name(3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-5-(3-methoxyphenyl)pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
PubChem CID56846928
Molecular FormulaC31H48O4
Molecular Weight484.72 g/mol
Exact Mass484.36
IUPAC Name(3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-5-(3-methoxyphenyl)pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
SMILESCOc1cccc(CCC[C@](C)(O)[C@H]2CC[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)c1
InChIInChI=1S/C31H48O4/c1-29-15-12-21(32)18-26(29)27(33)19-23-24-10-11-28(30(24,2)16-13-25(23)29)31(3,34)14-6-8-20-7-5-9-22(17-20)35-4/h5,7,9,17,21,23-28,32-34H,6,8,10-16,18-19H2,1-4H3/t21-,23-,24-,25-,26+,27-,28-,29+,30-,31-/m0/s1
InChIKeyQJRHJDCUHOQBEP-ATVPQNKISA-N
XLogP5.76
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-5-(3-methoxyphenyl)pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol with MolForge

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Related Compounds

(3S,6S,10R,13S)-17-[(2S)-2-hydroxy-6-methylhept-6-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
CID 25028943
(3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol;(3S,5S,6S,10R,13S,17S)-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol;methane
CID 161151619
(6S,9S)-17-[(2S)-2-hydroxyoctan-2-yl]-6-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144955617
(3S,6S,8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 151314110
(3S,5S,6S,10R,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 59890137
(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(4-fluorophenyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129050437
(1R,4S,5S,7S,10R,14R)-15-[(2S)-2-hydroxyoctan-2-yl]-10-methyltetracyclo[12.3.1.02,11.05,10]octadecane-4,7-diol
CID 163910147
(3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-2-hydroxy-4-(6-methyl-3-pyridinyl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 157351185
(3S,8R,9S,10S,13S,14S,17S)-17-[(2R)-4-(6-fluoro-3-pyridinyl)-2-hydroxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129091950
[(3S,5S,6S,10R,13S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] 4-(methylamino)-4-oxobutanoate
CID 140930200
4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] butanedioate
CID 126493327
[1-hydroxy-4-[[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-3-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxycarbonylamino]-1-phosphonobutyl]phosphonic acid;[1-hydroxy-4-[[(3S,5S,6S,8R,9S,10R,13S,14S,17S)-6-hydroxy-17-[(2S)-2-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonylamino]-1-phosphonobutyl]phosphonic acid
CID 160662236

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-5-(3-methoxyphenyl)pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol?
The IUPAC name of (3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-5-(3-methoxyphenyl)pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol (CID 56846928) is (3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-5-(3-methoxyphenyl)pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol.
What is the SMILES notation for (3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-5-(3-methoxyphenyl)pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol?
The canonical SMILES for (3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-5-(3-methoxyphenyl)pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol is COc1cccc(CCC[C@](C)(O)[C@H]2CC[C@H]3[C@@H]4C[C@H](O)[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)c1.
What is the InChIKey of (3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-5-(3-methoxyphenyl)pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol?
The InChIKey is QJRHJDCUHOQBEP-ATVPQNKISA-N. The full InChI is InChI=1S/C31H48O4/c1-29-15-12-21(32)18-26(29)27(33)19-23-24-10-11-28(30(24,2)16-13-25(23)29)31(3,34)14-6-8-20-7-5-9-22(17-20)35-4/h5,7,9,17,21,23-28,32-34H,6,8,10-16,18-19H2,1-4H3/t21-,23-,24-,25-,26+,27-,28-,29+,30-,31-/m0/s1.
What are the key properties of (3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-5-(3-methoxyphenyl)pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol?
(3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-5-(3-methoxyphenyl)pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol has a molecular weight of 484.72 g/mol, XLogP of 5.76, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6S,8R,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-5-(3-methoxyphenyl)pentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol is sourced from PubChem (CID 56846928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).