10,13-dimethyl-17-(6-methylheptan-2-yl)-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one

C27H42O — CID 536413

IUPAC10,13-dimethyl-17-(6-methylheptan-2-yl)-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4C(=O)C=CCC4(C)C3CCC12C
InChIInChI=1S/C27H42O/c1-18(2)8-6-9-19(3)21-13-14-22-20-11-12-24-25(28)10-7-16-26(24,4)23(20)15-17-27(21,22)5/h7,10,12,18-23H,6,8-9,11,13-17H2,1-5H3
InChIKeyIQTIUONKROTYPE-UHFFFAOYSA-N
MW382.63 g/mol
LogP7.37
Rot. Bonds5

About 10,13-dimethyl-17-(6-methylheptan-2-yl)-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one

10,13-dimethyl-17-(6-methylheptan-2-yl)-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one (PubChem CID 536413) has the molecular formula C27H42O and a molecular weight of 382.63 g/mol. Its IUPAC name is 10,13-dimethyl-17-(6-methylheptan-2-yl)-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one.

Molecular Properties

Compound Name10,13-dimethyl-17-(6-methylheptan-2-yl)-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one
PubChem CID536413
Molecular FormulaC27H42O
Molecular Weight382.63 g/mol
Exact Mass382.32
IUPAC Name10,13-dimethyl-17-(6-methylheptan-2-yl)-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one
SMILESCC(C)CCCC(C)C1CCC2C3CC=C4C(=O)C=CCC4(C)C3CCC12C
InChIInChI=1S/C27H42O/c1-18(2)8-6-9-19(3)21-13-14-22-20-11-12-24-25(28)10-7-16-26(24,4)23(20)15-17-27(21,22)5/h7,10,12,18-23H,6,8-9,11,13-17H2,1-5H3
InChIKeyIQTIUONKROTYPE-UHFFFAOYSA-N
XLogP7.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.63
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 10,13-dimethyl-17-(6-methylheptan-2-yl)-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one with MolForge

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Related Compounds

(8S,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 139024553
3-bromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-one
CID 4535173
(3S,8R,9R,10R,13S,14R,17S)-3-bromo-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 124936233
(3R,10R,13R,17R)-3-bromo-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
CID 135060727
3-[[(3R,8R,9R,10S,13S,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]disulfanyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 91691492
(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4-dimethylidene-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 157009865
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 155790537
(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-thiol
CID 124784593
(3S,8S,9S,10R,13R,14S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 163709884
(3R,8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 59204135
10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 142411423
(3R,8S,9S,10R,13S,14R,17S)-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 125032284

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-17-(6-methylheptan-2-yl)-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one?
The IUPAC name of 10,13-dimethyl-17-(6-methylheptan-2-yl)-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one (CID 536413) is 10,13-dimethyl-17-(6-methylheptan-2-yl)-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one.
What is the SMILES notation for 10,13-dimethyl-17-(6-methylheptan-2-yl)-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one?
The canonical SMILES for 10,13-dimethyl-17-(6-methylheptan-2-yl)-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one is CC(C)CCCC(C)C1CCC2C3CC=C4C(=O)C=CCC4(C)C3CCC12C.
What is the InChIKey of 10,13-dimethyl-17-(6-methylheptan-2-yl)-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one?
The InChIKey is IQTIUONKROTYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O/c1-18(2)8-6-9-19(3)21-13-14-22-20-11-12-24-25(28)10-7-16-26(24,4)23(20)15-17-27(21,22)5/h7,10,12,18-23H,6,8-9,11,13-17H2,1-5H3.
What are the key properties of 10,13-dimethyl-17-(6-methylheptan-2-yl)-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one?
10,13-dimethyl-17-(6-methylheptan-2-yl)-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one has a molecular weight of 382.63 g/mol, XLogP of 7.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dimethyl-17-(6-methylheptan-2-yl)-1,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-4-one is sourced from PubChem (CID 536413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).