10,13-dimethyl-17-[(E)-4-phenylbut-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

C29H40 — CID 170790516

IUPAC10,13-dimethyl-17-[(E)-4-phenylbut-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC(/C=C/c1ccccc1)C1CCC2C3CC=C4CCCCC4(C)C3CCC12C
InChIInChI=1S/C29H40/c1-21(12-13-22-9-5-4-6-10-22)25-16-17-26-24-15-14-23-11-7-8-19-28(23,2)27(24)18-20-29(25,26)3/h4-6,9-10,12-14,21,24-27H,7-8,11,15-20H2,1-3H3/b13-12+
InChIKeyQEBVIVWOVIVURD-OUKQBFOZSA-N
MW388.64 g/mol
LogP8.31
Rot. Bonds3

About 10,13-dimethyl-17-[(E)-4-phenylbut-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene

10,13-dimethyl-17-[(E)-4-phenylbut-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 170790516) has the molecular formula C29H40 and a molecular weight of 388.64 g/mol. Its IUPAC name is 10,13-dimethyl-17-[(E)-4-phenylbut-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name10,13-dimethyl-17-[(E)-4-phenylbut-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID170790516
Molecular FormulaC29H40
Molecular Weight388.64 g/mol
Exact Mass388.31
IUPAC Name10,13-dimethyl-17-[(E)-4-phenylbut-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCC(/C=C/c1ccccc1)C1CCC2C3CC=C4CCCCC4(C)C3CCC12C
InChIInChI=1S/C29H40/c1-21(12-13-22-9-5-4-6-10-22)25-16-17-26-24-15-14-23-11-7-8-19-28(23,2)27(24)18-20-29(25,26)3/h4-6,9-10,12-14,21,24-27H,7-8,11,15-20H2,1-3H3/b13-12+
InChIKeyQEBVIVWOVIVURD-OUKQBFOZSA-N
XLogP8.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 10,13-dimethyl-17-[(E)-4-phenylbut-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene with MolForge

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Related Compounds

10,13-dimethyl-17-[(E)-6-methyl-5-propan-2-ylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 170790563
17-[(E)-4-cyclohexylbut-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 170790612
17-[(E)-5-ethylhept-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 170790669
(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
1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
CID 70618243
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 22826081
(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanal
CID 57186453
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;methane
CID 142279133
(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-amine
CID 69493643
10,13-dimethyl-17-(5,5,6-trimethylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 170790683
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(trifluoromethyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 91569208
N,10,13-trimethyl-N-(4-methylpentyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-amine
CID 170790646

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-17-[(E)-4-phenylbut-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of 10,13-dimethyl-17-[(E)-4-phenylbut-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 170790516) is 10,13-dimethyl-17-[(E)-4-phenylbut-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for 10,13-dimethyl-17-[(E)-4-phenylbut-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for 10,13-dimethyl-17-[(E)-4-phenylbut-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CC(/C=C/c1ccccc1)C1CCC2C3CC=C4CCCCC4(C)C3CCC12C.
What is the InChIKey of 10,13-dimethyl-17-[(E)-4-phenylbut-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is QEBVIVWOVIVURD-OUKQBFOZSA-N. The full InChI is InChI=1S/C29H40/c1-21(12-13-22-9-5-4-6-10-22)25-16-17-26-24-15-14-23-11-7-8-19-28(23,2)27(24)18-20-29(25,26)3/h4-6,9-10,12-14,21,24-27H,7-8,11,15-20H2,1-3H3/b13-12+.
What are the key properties of 10,13-dimethyl-17-[(E)-4-phenylbut-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
10,13-dimethyl-17-[(E)-4-phenylbut-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 388.64 g/mol, XLogP of 8.31, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dimethyl-17-[(E)-4-phenylbut-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 170790516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).