(3R,4S,5S,8S,9S,10R,13R,14S,17R)-4-[(E)-4-hydroxybut-2-enyl]-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

C31H54O2 — CID 10411861

IUPAC(3R,4S,5S,8S,9S,10R,13R,14S,17R)-4-[(E)-4-hydroxybut-2-enyl]-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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](C/C=C/CO)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H54O2/c1-21(2)9-8-10-22(3)25-14-15-26-23-12-13-27-24(11-6-7-20-32)29(33)17-19-31(27,5)28(23)16-18-30(25,26)4/h6-7,21-29,32-33H,8-20H2,1-5H3/b7-6+/t22-,23+,24+,25-,26+,27+,28+,29-,30-,31+/m1/s1
InChIKeyJOWMRCJWGKGHHQ-UFLBLYHPSA-N
MW458.77 g/mol
LogP7.63
Rot. Bonds8

About (3R,4S,5S,8S,9S,10R,13R,14S,17R)-4-[(E)-4-hydroxybut-2-enyl]-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

(3R,4S,5S,8S,9S,10R,13R,14S,17R)-4-[(E)-4-hydroxybut-2-enyl]-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 (PubChem CID 10411861) has the molecular formula C31H54O2 and a molecular weight of 458.77 g/mol. Its IUPAC name is (3R,4S,5S,8S,9S,10R,13R,14S,17R)-4-[(E)-4-hydroxybut-2-enyl]-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.

Molecular Properties

Compound Name(3R,4S,5S,8S,9S,10R,13R,14S,17R)-4-[(E)-4-hydroxybut-2-enyl]-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
PubChem CID10411861
Molecular FormulaC31H54O2
Molecular Weight458.77 g/mol
Exact Mass458.41
IUPAC Name(3R,4S,5S,8S,9S,10R,13R,14S,17R)-4-[(E)-4-hydroxybut-2-enyl]-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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](C/C=C/CO)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H54O2/c1-21(2)9-8-10-22(3)25-14-15-26-23-12-13-27-24(11-6-7-20-32)29(33)17-19-31(27,5)28(23)16-18-30(25,26)4/h6-7,21-29,32-33H,8-20H2,1-5H3/b7-6+/t22-,23+,24+,25-,26+,27+,28+,29-,30-,31+/m1/s1
InChIKeyJOWMRCJWGKGHHQ-UFLBLYHPSA-N
XLogP7.63
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.77
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,4S,5S,8S,9S,10R,13R,14S,17R)-4-[(E)-4-hydroxybut-2-enyl]-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 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

(4S,5R)-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]phenanthrene-3,4-diol
CID 45044284
(3S,4S,5R,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,4-diol
CID 124920057
(3R,4S,5S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4-[(4-methylphenyl)methyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10458382
4-[[(3S,4S,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-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-4-yl]methyl]benzaldehyde
CID 10097724
methyl 4-[[(3R,4S,8S,9S,10R,13R,14S,17R)-3-hydroxy-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-4-yl]methyl]benzoate
CID 67882833
(3S,5S,8R,9S,10S,13R,14S,17S)-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 162919370
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-ol
CID 543630
(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
(2S,5S,8R,9S,10S,13R,14S,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-2-ol
CID 12724561
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 70792447
(3R,5S)-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 45044206
(3R,4S,5R,8S,9S,10R,13R,14R,17S)-3,4-dibromo-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]phenanthrene
CID 125031171

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,8S,9S,10R,13R,14S,17R)-4-[(E)-4-hydroxybut-2-enyl]-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?
The IUPAC name of (3R,4S,5S,8S,9S,10R,13R,14S,17R)-4-[(E)-4-hydroxybut-2-enyl]-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 10411861) is (3R,4S,5S,8S,9S,10R,13R,14S,17R)-4-[(E)-4-hydroxybut-2-enyl]-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.
What is the SMILES notation for (3R,4S,5S,8S,9S,10R,13R,14S,17R)-4-[(E)-4-hydroxybut-2-enyl]-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?
The canonical SMILES for (3R,4S,5S,8S,9S,10R,13R,14S,17R)-4-[(E)-4-hydroxybut-2-enyl]-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 is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](C/C=C/CO)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3R,4S,5S,8S,9S,10R,13R,14S,17R)-4-[(E)-4-hydroxybut-2-enyl]-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?
The InChIKey is JOWMRCJWGKGHHQ-UFLBLYHPSA-N. The full InChI is InChI=1S/C31H54O2/c1-21(2)9-8-10-22(3)25-14-15-26-23-12-13-27-24(11-6-7-20-32)29(33)17-19-31(27,5)28(23)16-18-30(25,26)4/h6-7,21-29,32-33H,8-20H2,1-5H3/b7-6+/t22-,23+,24+,25-,26+,27+,28+,29-,30-,31+/m1/s1.
What are the key properties of (3R,4S,5S,8S,9S,10R,13R,14S,17R)-4-[(E)-4-hydroxybut-2-enyl]-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?
(3R,4S,5S,8S,9S,10R,13R,14S,17R)-4-[(E)-4-hydroxybut-2-enyl]-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 has a molecular weight of 458.77 g/mol, XLogP of 7.63, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,8S,9S,10R,13R,14S,17R)-4-[(E)-4-hydroxybut-2-enyl]-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 is sourced from PubChem (CID 10411861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).