17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-dione

C29H46O2 — CID 85243400

IUPAC17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
SMILESCCC(CCC(C)C1CCC2C3C(=O)C=C4CC(=O)CCC4(C)C3CCC12C)C(C)C
InChIInChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,23-25,27H,7-16H2,1-6H3
InChIKeyREJPMTZFOIEIOY-UHFFFAOYSA-N
MW426.69 g/mol
LogP7.41
Rot. Bonds6

About 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-dione

17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-dione (PubChem CID 85243400) has the molecular formula C29H46O2 and a molecular weight of 426.69 g/mol. Its IUPAC name is 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-dione.

Molecular Properties

Compound Name17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
PubChem CID85243400
Molecular FormulaC29H46O2
Molecular Weight426.69 g/mol
Exact Mass426.35
IUPAC Name17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
SMILESCCC(CCC(C)C1CCC2C3C(=O)C=C4CC(=O)CCC4(C)C3CCC12C)C(C)C
InChIInChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,23-25,27H,7-16H2,1-6H3
InChIKeyREJPMTZFOIEIOY-UHFFFAOYSA-N
XLogP7.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-dione with MolForge

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Related Compounds

(3S,8S,9S,10R,13R,14R,17S)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 162867154
(8S,9S,10R,13R,14S,17R)-17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 78319614
17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
CID 162881206
(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 158731310
17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-one
CID 540131
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 71307326
(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 101427726
(8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-6-methoxy-10,13-dimethyl-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
CID 11102551
[(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-7-oxo-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-pentylbenzoate
CID 102147094
(8S,9S,10R,13R,14S,17R)-17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 154790177
(10R,13R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 11743229
(3S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
CID 23425654

Frequently Asked Questions

What is the IUPAC name of 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-dione?
The IUPAC name of 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-dione (CID 85243400) is 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-dione.
What is the SMILES notation for 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-dione?
The canonical SMILES for 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-dione is CCC(CCC(C)C1CCC2C3C(=O)C=C4CC(=O)CCC4(C)C3CCC12C)C(C)C.
What is the InChIKey of 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-dione?
The InChIKey is REJPMTZFOIEIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,23-25,27H,7-16H2,1-6H3.
What are the key properties of 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-dione?
17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-dione has a molecular weight of 426.69 g/mol, XLogP of 7.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,4,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,7-dione is sourced from PubChem (CID 85243400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).