9-hydroxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one

C27H42O2 — CID 163139889

IUPAC9-hydroxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one
SMILESCC(C)CC=CC(C)C1CCC2C3CCC4CC(=O)C=CC4(C)C3(O)CCC12C
InChIInChI=1S/C27H42O2/c1-18(2)7-6-8-19(3)22-11-12-23-24-10-9-20-17-21(28)13-14-26(20,5)27(24,29)16-15-25(22,23)4/h6,8,13-14,18-20,22-24,29H,7,9-12,15-17H2,1-5H3
InChIKeyJKDSHICTFIWHOM-UHFFFAOYSA-N
MW398.63 g/mol
LogP6.34
Rot. Bonds4

About 9-hydroxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one

9-hydroxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one (PubChem CID 163139889) has the molecular formula C27H42O2 and a molecular weight of 398.63 g/mol. Its IUPAC name is 9-hydroxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name9-hydroxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one
PubChem CID163139889
Molecular FormulaC27H42O2
Molecular Weight398.63 g/mol
Exact Mass398.32
IUPAC Name9-hydroxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one
SMILESCC(C)CC=CC(C)C1CCC2C3CCC4CC(=O)C=CC4(C)C3(O)CCC12C
InChIInChI=1S/C27H42O2/c1-18(2)7-6-8-19(3)22-11-12-23-24-10-9-20-17-21(28)13-14-26(20,5)27(24,29)16-15-25(22,23)4/h6,8,13-14,18-20,22-24,29H,7,9-12,15-17H2,1-5H3
InChIKeyJKDSHICTFIWHOM-UHFFFAOYSA-N
XLogP6.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9-hydroxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(2R,3S,5S,8S,9S,10R,13R,14S,17R)-2,3-dihydroxy-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 163262037
(10R,13R,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 156528639
(3S,5R,10S,13R,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 23424840
(3S)-10,13-dimethyl-17-[(Z)-6-methylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6428693
(8S,9S,10R,13R,14S,17R)-3-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylhept-3-en-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 87257930
(3S,5R,9R,10R,13R,14R,17R)-3,5,9-trihydroxy-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-1,2,3,4,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
CID 11661937
methyl (2R)-2-[(5S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptanoate
CID 46179749
2-(10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-6-methylheptanoic acid
CID 162942796
[(2S)-2-[(5S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]propyl] acetate
CID 162800534
3a-methoxy-5a-methyl-6-(6-methylhept-3-en-2-yl)-4,5,6,7,8,8a-hexahydrocyclopenta[e][1]benzofuran-2-one
CID 72733127
(8S,9S,10R,13S,14S)-17-amino-9-fluoro-16-hydroxy-10,13-dimethyl-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one
CID 91181037
(3S,5R,6R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(E,2R)-6-methylhept-3-en-2-yl]-2,3,4,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,5,6,9-tetrol
CID 44566228

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of 9-hydroxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one (CID 163139889) is 9-hydroxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for 9-hydroxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for 9-hydroxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one is CC(C)CC=CC(C)C1CCC2C3CCC4CC(=O)C=CC4(C)C3(O)CCC12C.
What is the InChIKey of 9-hydroxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one?
The InChIKey is JKDSHICTFIWHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O2/c1-18(2)7-6-8-19(3)22-11-12-23-24-10-9-20-17-21(28)13-14-26(20,5)27(24,29)16-15-25(22,23)4/h6,8,13-14,18-20,22-24,29H,7,9-12,15-17H2,1-5H3.
What are the key properties of 9-hydroxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one?
9-hydroxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one has a molecular weight of 398.63 g/mol, XLogP of 6.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-10,13-dimethyl-17-(6-methylhept-3-en-2-yl)-5,6,7,8,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 163139889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).