1,5-dimethyl-6-(6-methylheptan-2-yl)pentacyclo[11.8.0.02,10.05,9.015,20]henicos-15-en-17-one

C31H50O — CID 624984

IUPAC1,5-dimethyl-6-(6-methylheptan-2-yl)pentacyclo[11.8.0.02,10.05,9.015,20]henicos-15-en-17-one
SMILESCC(C)CCCC(C)C1CCC2C3CCC4CC5=CC(=O)CCC5CC4(C)C3CCC12C
InChIInChI=1S/C31H50O/c1-20(2)7-6-8-21(3)27-13-14-28-26-12-10-24-17-23-18-25(32)11-9-22(23)19-31(24,5)29(26)15-16-30(27,28)4/h18,20-22,24,26-29H,6-17,19H2,1-5H3
InChIKeyUOEGLFQHMXDMES-UHFFFAOYSA-N
MW438.74 g/mol
LogP8.62
Rot. Bonds5

About 1,5-dimethyl-6-(6-methylheptan-2-yl)pentacyclo[11.8.0.02,10.05,9.015,20]henicos-15-en-17-one

1,5-dimethyl-6-(6-methylheptan-2-yl)pentacyclo[11.8.0.02,10.05,9.015,20]henicos-15-en-17-one (PubChem CID 624984) has the molecular formula C31H50O and a molecular weight of 438.74 g/mol. Its IUPAC name is 1,5-dimethyl-6-(6-methylheptan-2-yl)pentacyclo[11.8.0.02,10.05,9.015,20]henicos-15-en-17-one.

Molecular Properties

Compound Name1,5-dimethyl-6-(6-methylheptan-2-yl)pentacyclo[11.8.0.02,10.05,9.015,20]henicos-15-en-17-one
PubChem CID624984
Molecular FormulaC31H50O
Molecular Weight438.74 g/mol
Exact Mass438.39
IUPAC Name1,5-dimethyl-6-(6-methylheptan-2-yl)pentacyclo[11.8.0.02,10.05,9.015,20]henicos-15-en-17-one
SMILESCC(C)CCCC(C)C1CCC2C3CCC4CC5=CC(=O)CCC5CC4(C)C3CCC12C
InChIInChI=1S/C31H50O/c1-20(2)7-6-8-21(3)27-13-14-28-26-12-10-24-17-23-18-25(32)11-9-22(23)19-31(24,5)29(26)15-16-30(27,28)4/h18,20-22,24,26-29H,6-17,19H2,1-5H3
InChIKeyUOEGLFQHMXDMES-UHFFFAOYSA-N
XLogP8.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.74
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1,5-dimethyl-6-(6-methylheptan-2-yl)pentacyclo[11.8.0.02,10.05,9.015,20]henicos-15-en-17-one 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

(2R,8R,9S,10S,13R,14S,17R)-2-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 12922210
(2R,5S,8R,9R,10S,13S,14R,17S)-2-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 125033714
(9S,10S,13R,14S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 135022242
(5S,10R,13S)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 16758054
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2-carbonitrile
CID 54040607
(2R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2-(trifluoromethylsulfanyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162539998
(2R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2-nitro-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 10928167
(10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 90435765
N-[(2R,3E,5S,8R,9S,10S,13R,14S,17R)-3-methoxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl]acetamide
CID 10027801
(8R,9S,10S,13R,14S,17R)-2,2-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22212696
(2R,5S,8R,9S,10S,13R,14S,17R)-2-hydroxy-2,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 10409691
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 159132532

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-6-(6-methylheptan-2-yl)pentacyclo[11.8.0.02,10.05,9.015,20]henicos-15-en-17-one?
The IUPAC name of 1,5-dimethyl-6-(6-methylheptan-2-yl)pentacyclo[11.8.0.02,10.05,9.015,20]henicos-15-en-17-one (CID 624984) is 1,5-dimethyl-6-(6-methylheptan-2-yl)pentacyclo[11.8.0.02,10.05,9.015,20]henicos-15-en-17-one.
What is the SMILES notation for 1,5-dimethyl-6-(6-methylheptan-2-yl)pentacyclo[11.8.0.02,10.05,9.015,20]henicos-15-en-17-one?
The canonical SMILES for 1,5-dimethyl-6-(6-methylheptan-2-yl)pentacyclo[11.8.0.02,10.05,9.015,20]henicos-15-en-17-one is CC(C)CCCC(C)C1CCC2C3CCC4CC5=CC(=O)CCC5CC4(C)C3CCC12C.
What is the InChIKey of 1,5-dimethyl-6-(6-methylheptan-2-yl)pentacyclo[11.8.0.02,10.05,9.015,20]henicos-15-en-17-one?
The InChIKey is UOEGLFQHMXDMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O/c1-20(2)7-6-8-21(3)27-13-14-28-26-12-10-24-17-23-18-25(32)11-9-22(23)19-31(24,5)29(26)15-16-30(27,28)4/h18,20-22,24,26-29H,6-17,19H2,1-5H3.
What are the key properties of 1,5-dimethyl-6-(6-methylheptan-2-yl)pentacyclo[11.8.0.02,10.05,9.015,20]henicos-15-en-17-one?
1,5-dimethyl-6-(6-methylheptan-2-yl)pentacyclo[11.8.0.02,10.05,9.015,20]henicos-15-en-17-one has a molecular weight of 438.74 g/mol, XLogP of 8.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-6-(6-methylheptan-2-yl)pentacyclo[11.8.0.02,10.05,9.015,20]henicos-15-en-17-one is sourced from PubChem (CID 624984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).