(8S,9S,10R,13R,14R,17R)-17-[(E,2S,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C29H46O — CID 163087934

IUPAC(8S,9S,10R,13R,14R,17R)-17-[(E,2S,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC[C@@H](/C=C/[C@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C
InChIInChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,24-27H,7,11-18H2,1-6H3/b9-8+/t20-,21-,24-,25+,26+,27-,28-,29+/m0/s1
InChIKeyXWDAKKDQJHVMKG-YWDDVJCZSA-N
MW410.69 g/mol
LogP8.01
Rot. Bonds5

About (8S,9S,10R,13R,14R,17R)-17-[(E,2S,5R)-5-ethyl-6-methylhept-3-en-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,14R,17R)-17-[(E,2S,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 163087934) has the molecular formula C29H46O and a molecular weight of 410.69 g/mol. Its IUPAC name is (8S,9S,10R,13R,14R,17R)-17-[(E,2S,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13R,14R,17R)-17-[(E,2S,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID163087934
Molecular FormulaC29H46O
Molecular Weight410.69 g/mol
Exact Mass410.35
IUPAC Name(8S,9S,10R,13R,14R,17R)-17-[(E,2S,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESCC[C@@H](/C=C/[C@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C
InChIInChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,24-27H,7,11-18H2,1-6H3/b9-8+/t20-,21-,24-,25+,26+,27-,28-,29+/m0/s1
InChIKeyXWDAKKDQJHVMKG-YWDDVJCZSA-N
XLogP8.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.69
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,13R,14R,17R)-17-[(E,2S,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 54232052
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
(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 10916643
(3R,8S,9S,10R,13R,14S,17S)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 122412524
(3S,8R,9S,10R,13R,14R,17R)-17-[(E,2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124917090
(8S,9R,10R,13R,14R,17S)-17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 129316849
(8S,9R,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163034636
(8S,9S,10R,13R,14S,17R)-17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 154790185
ethyl (4R)-4-[(10R,13R,17R)-10,13-dimethyl-3-oxo-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pent-2-enoate
CID 91508744
(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
(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
CID 11280982
[(3S,10R,13R,17R)-17-[(Z,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11641056

Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13R,14R,17R)-17-[(E,2S,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,13R,14R,17R)-17-[(E,2S,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 163087934) is (8S,9S,10R,13R,14R,17R)-17-[(E,2S,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13R,14R,17R)-17-[(E,2S,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13R,14R,17R)-17-[(E,2S,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is CC[C@@H](/C=C/[C@H](C)[C@H]1CC[C@@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C.
What is the InChIKey of (8S,9S,10R,13R,14R,17R)-17-[(E,2S,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is XWDAKKDQJHVMKG-YWDDVJCZSA-N. The full InChI is InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-10,19-21,24-27H,7,11-18H2,1-6H3/b9-8+/t20-,21-,24-,25+,26+,27-,28-,29+/m0/s1.
What are the key properties of (8S,9S,10R,13R,14R,17R)-17-[(E,2S,5R)-5-ethyl-6-methylhept-3-en-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,14R,17R)-17-[(E,2S,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 410.69 g/mol, XLogP of 8.01, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13R,14R,17R)-17-[(E,2S,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 163087934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).