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

C29H46O2 — CID 163018480

IUPAC17-(5-ethyl-6-methylheptan-2-yl)-10,14-dimethyl-2,7,8,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
SMILESCCC(CCC(C)C1CCC2(C)C1CCC1C2CC(=O)C2=CC(=O)CCC21C)C(C)C
InChIInChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)22-13-15-28(5)23(22)10-11-24-25(28)17-27(31)26-16-21(30)12-14-29(24,26)6/h16,18-20,22-25H,7-15,17H2,1-6H3
InChIKeyQHFXYKPFTMVXFI-UHFFFAOYSA-N
MW426.69 g/mol
LogP7.41
Rot. Bonds6

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

17-(5-ethyl-6-methylheptan-2-yl)-10,14-dimethyl-2,7,8,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione (PubChem CID 163018480) 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)-10,14-dimethyl-2,7,8,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione.

Molecular Properties

Compound Name17-(5-ethyl-6-methylheptan-2-yl)-10,14-dimethyl-2,7,8,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
PubChem CID163018480
Molecular FormulaC29H46O2
Molecular Weight426.69 g/mol
Exact Mass426.35
IUPAC Name17-(5-ethyl-6-methylheptan-2-yl)-10,14-dimethyl-2,7,8,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
SMILESCCC(CCC(C)C1CCC2(C)C1CCC1C2CC(=O)C2=CC(=O)CCC21C)C(C)C
InChIInChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)22-13-15-28(5)23(22)10-11-24-25(28)17-27(31)26-16-21(30)12-14-29(24,26)6/h16,18-20,22-25H,7-15,17H2,1-6H3
InChIKeyQHFXYKPFTMVXFI-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)-10,14-dimethyl-2,7,8,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione with MolForge

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Related Compounds

(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
(8S,9S,10R,13R,14S,17R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-3-hydroxyimino-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 87257864
(14R)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-4,4,10,14-tetramethyl-1,2,3,5,6,7,8,9,11,12,13,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 59917557
(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
10,13-dimethyl-17-propan-2-yl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
CID 76584001
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
(5R,8R,10S,13R,17R)-17-[(5R)-5-ethyl-6-methylheptan-2-yl]-7-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 145259158
(NZ)-N-[(3E)-17-[(2R)-5-ethyl-6-methylheptan-2-yl]-3-hydroxyimino-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-ylidene]hydroxylamine
CID 135446366
(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
(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-[(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

Frequently Asked Questions

What is the IUPAC name of 17-(5-ethyl-6-methylheptan-2-yl)-10,14-dimethyl-2,7,8,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione?
The IUPAC name of 17-(5-ethyl-6-methylheptan-2-yl)-10,14-dimethyl-2,7,8,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione (CID 163018480) is 17-(5-ethyl-6-methylheptan-2-yl)-10,14-dimethyl-2,7,8,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione.
What is the SMILES notation for 17-(5-ethyl-6-methylheptan-2-yl)-10,14-dimethyl-2,7,8,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione?
The canonical SMILES for 17-(5-ethyl-6-methylheptan-2-yl)-10,14-dimethyl-2,7,8,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione is CCC(CCC(C)C1CCC2(C)C1CCC1C2CC(=O)C2=CC(=O)CCC21C)C(C)C.
What is the InChIKey of 17-(5-ethyl-6-methylheptan-2-yl)-10,14-dimethyl-2,7,8,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione?
The InChIKey is QHFXYKPFTMVXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)22-13-15-28(5)23(22)10-11-24-25(28)17-27(31)26-16-21(30)12-14-29(24,26)6/h16,18-20,22-25H,7-15,17H2,1-6H3.
What are the key properties of 17-(5-ethyl-6-methylheptan-2-yl)-10,14-dimethyl-2,7,8,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione?
17-(5-ethyl-6-methylheptan-2-yl)-10,14-dimethyl-2,7,8,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-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)-10,14-dimethyl-2,7,8,9,11,12,13,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione is sourced from PubChem (CID 163018480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).