[(3S,6R)-6-[(6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-4-enyl] acetate

C31H52O3 — CID 154299138

IUPAC[(3S,6R)-6-[(6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-4-enyl] acetate
SMILESCC(=O)OCC[C@H](C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4CCCC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C31H52O3/c1-20(2)23(15-18-34-22(4)32)11-10-21(3)25-12-13-26-24-19-29(33)28-9-7-8-16-30(28,5)27(24)14-17-31(25,26)6/h10-11,20-21,23-29,33H,7-9,12-19H2,1-6H3/t21-,23+,24+,25-,26+,27+,28?,29-,30-,31-/m1/s1
InChIKeyIGHYMZODSXUJGZ-OSIJLDARSA-N
MW472.75 g/mol
LogP7.42
Rot. Bonds7

About [(3S,6R)-6-[(6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-4-enyl] acetate

[(3S,6R)-6-[(6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-4-enyl] acetate (PubChem CID 154299138) has the molecular formula C31H52O3 and a molecular weight of 472.75 g/mol. Its IUPAC name is [(3S,6R)-6-[(6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-4-enyl] acetate.

Molecular Properties

Compound Name[(3S,6R)-6-[(6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-4-enyl] acetate
PubChem CID154299138
Molecular FormulaC31H52O3
Molecular Weight472.75 g/mol
Exact Mass472.39
IUPAC Name[(3S,6R)-6-[(6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-4-enyl] acetate
SMILESCC(=O)OCC[C@H](C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4CCCC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
InChIInChI=1S/C31H52O3/c1-20(2)23(15-18-34-22(4)32)11-10-21(3)25-12-13-26-24-19-29(33)28-9-7-8-16-30(28,5)27(24)14-17-31(25,26)6/h10-11,20-21,23-29,33H,7-9,12-19H2,1-6H3/t21-,23+,24+,25-,26+,27+,28?,29-,30-,31-/m1/s1
InChIKeyIGHYMZODSXUJGZ-OSIJLDARSA-N
XLogP7.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.75
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S,6R)-6-[(6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-4-enyl] acetate with MolForge

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Related Compounds

(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-ol
CID 139905715
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
[(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-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] acetate
CID 162928945
(3S,4S,5S,10R,13R,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162869715
[(1S,3aR,3bS,5aR,6R,8aS,8bS,10aR)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3a,5a-dimethyl-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-1-yl]methyl acetate
CID 163046349
17-(5-ethyl-6-methylhept-3-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
CID 633941
[(2R,3S,5S,8S,9S,10R,13R,14S,17R)-2-acetyloxy-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 70466264
(6S,8S,9S,10R,13R,14S,17R)-17-(7-hydroxy-6-methylheptan-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-ol
CID 170325696
15-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 5367750
(3S,10S,13R)-17-[(E,5S)-5-ethyl-6-methylhept-3-en-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 70888006
(3R,5R,8R,9S,10S,13S,14R,17S)-17-[(E,2S,5S)-5-ethyl-6-methylhept-3-en-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 124901695
(3R,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-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 163001940

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[(6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-4-enyl] acetate?
The IUPAC name of [(3S,6R)-6-[(6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-4-enyl] acetate (CID 154299138) is [(3S,6R)-6-[(6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-4-enyl] acetate.
What is the SMILES notation for [(3S,6R)-6-[(6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-4-enyl] acetate?
The canonical SMILES for [(3S,6R)-6-[(6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-4-enyl] acetate is CC(=O)OCC[C@H](C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4CCCC[C@]4(C)[C@H]3CC[C@]12C)C(C)C.
What is the InChIKey of [(3S,6R)-6-[(6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-4-enyl] acetate?
The InChIKey is IGHYMZODSXUJGZ-OSIJLDARSA-N. The full InChI is InChI=1S/C31H52O3/c1-20(2)23(15-18-34-22(4)32)11-10-21(3)25-12-13-26-24-19-29(33)28-9-7-8-16-30(28,5)27(24)14-17-31(25,26)6/h10-11,20-21,23-29,33H,7-9,12-19H2,1-6H3/t21-,23+,24+,25-,26+,27+,28?,29-,30-,31-/m1/s1.
What are the key properties of [(3S,6R)-6-[(6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-4-enyl] acetate?
[(3S,6R)-6-[(6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-4-enyl] acetate has a molecular weight of 472.75 g/mol, XLogP of 7.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[(6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylhept-4-enyl] acetate is sourced from PubChem (CID 154299138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).