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

C32H54O2 — CID 129191218

IUPAC(3S,10R,13S)-16-cyclobutyl-17-[(2S)-2-hydroxy-7-methyloctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(C)CCCCC(C)(O)C1C(C2CCC2)CC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C32H54O2/c1-21(2)9-6-7-16-32(5,34)29-26(22-10-8-11-22)20-28-25-13-12-23-19-24(33)14-17-30(23,3)27(25)15-18-31(28,29)4/h12,21-22,24-29,33-34H,6-11,13-20H2,1-5H3/t24-,25?,26?,27?,28?,29?,30-,31-,32?/m0/s1
InChIKeyIVJWPQUZLDVVKN-KAVKBYPTSA-N
MW470.78 g/mol
LogP7.92
Rot. Bonds7

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

(3S,10R,13S)-16-cyclobutyl-17-[(2S)-2-hydroxy-7-methyloctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 129191218) has the molecular formula C32H54O2 and a molecular weight of 470.78 g/mol. Its IUPAC name is (3S,10R,13S)-16-cyclobutyl-17-[(2S)-2-hydroxy-7-methyloctan-2-yl]-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(3S,10R,13S)-16-cyclobutyl-17-[(2S)-2-hydroxy-7-methyloctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID129191218
Molecular FormulaC32H54O2
Molecular Weight470.78 g/mol
Exact Mass470.41
IUPAC Name(3S,10R,13S)-16-cyclobutyl-17-[(2S)-2-hydroxy-7-methyloctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC(C)CCCCC(C)(O)C1C(C2CCC2)CC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C32H54O2/c1-21(2)9-6-7-16-32(5,34)29-26(22-10-8-11-22)20-28-25-13-12-23-19-24(33)14-17-30(23,3)27(25)15-18-31(28,29)4/h12,21-22,24-29,33-34H,6-11,13-20H2,1-5H3/t24-,25?,26?,27?,28?,29?,30-,31-,32?/m0/s1
InChIKeyIVJWPQUZLDVVKN-KAVKBYPTSA-N
XLogP7.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.78
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,10R,13S)-16-cyclobutyl-17-[(2S)-2-hydroxy-7-methyloctan-2-yl]-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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Related Compounds

(3S,8S,9S,10R,13S,14S,17S)-17-[(2S)-2-hydroxy-7-methyloctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 68548286
(3S,8S,9S,10R,13S,16S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 129224121
(3S,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
CID 57274845
acetylene;(17R)-17-(2,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 142587440
(3S,8S,9S,10R,13R,14S,17R)-17-[(6R)-2-hydroxy-2,10-dimethylundecan-6-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 166001306
(3S,8S,9S,10R,13S,14S,17R)-16-chloro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 151234132
(6S)-6-[(3S,8S,9S,10R,13S,14S,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]-2-methylheptane-1,6-diol
CID 58100330
(10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118984060
(8S,10R,13R,17S)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 144695114
10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;methane
CID 178166071
cyclohexane;(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 175058500
(3S,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 142983773

Frequently Asked Questions

What is the IUPAC name of (3S,10R,13S)-16-cyclobutyl-17-[(2S)-2-hydroxy-7-methyloctan-2-yl]-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 (3S,10R,13S)-16-cyclobutyl-17-[(2S)-2-hydroxy-7-methyloctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 129191218) is (3S,10R,13S)-16-cyclobutyl-17-[(2S)-2-hydroxy-7-methyloctan-2-yl]-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 (3S,10R,13S)-16-cyclobutyl-17-[(2S)-2-hydroxy-7-methyloctan-2-yl]-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 (3S,10R,13S)-16-cyclobutyl-17-[(2S)-2-hydroxy-7-methyloctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is CC(C)CCCCC(C)(O)C1C(C2CCC2)CC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (3S,10R,13S)-16-cyclobutyl-17-[(2S)-2-hydroxy-7-methyloctan-2-yl]-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 IVJWPQUZLDVVKN-KAVKBYPTSA-N. The full InChI is InChI=1S/C32H54O2/c1-21(2)9-6-7-16-32(5,34)29-26(22-10-8-11-22)20-28-25-13-12-23-19-24(33)14-17-30(23,3)27(25)15-18-31(28,29)4/h12,21-22,24-29,33-34H,6-11,13-20H2,1-5H3/t24-,25?,26?,27?,28?,29?,30-,31-,32?/m0/s1.
What are the key properties of (3S,10R,13S)-16-cyclobutyl-17-[(2S)-2-hydroxy-7-methyloctan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,10R,13S)-16-cyclobutyl-17-[(2S)-2-hydroxy-7-methyloctan-2-yl]-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 470.78 g/mol, XLogP of 7.92, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,10R,13S)-16-cyclobutyl-17-[(2S)-2-hydroxy-7-methyloctan-2-yl]-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 129191218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).