ethane;17-[(E)-4-ethyl-5-methylhex-2-enyl]-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene

C31H54 — CID 155703087

IUPACethane;17-[(E)-4-ethyl-5-methylhex-2-enyl]-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
SMILESCC.CCC(/C=C/CC1CCC2C3CC=C4CCCCC4(C)C3(C)CCC12C)C(C)C
InChIInChI=1S/C29H48.C2H6/c1-7-22(21(2)3)11-10-13-23-14-16-25-26-17-15-24-12-8-9-18-28(24,5)29(26,6)20-19-27(23,25)4;1-2/h10-11,15,21-23,25-26H,7-9,12-14,16-20H2,1-6H3;1-2H3/b11-10+;
InChIKeyQFWMOANARZSRCF-ASTDGNLGSA-N
MW426.77 g/mol
LogP10.00
Rot. Bonds5

About ethane;17-[(E)-4-ethyl-5-methylhex-2-enyl]-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene

ethane;17-[(E)-4-ethyl-5-methylhex-2-enyl]-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene (PubChem CID 155703087) has the molecular formula C31H54 and a molecular weight of 426.77 g/mol. Its IUPAC name is ethane;17-[(E)-4-ethyl-5-methylhex-2-enyl]-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Nameethane;17-[(E)-4-ethyl-5-methylhex-2-enyl]-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
PubChem CID155703087
Molecular FormulaC31H54
Molecular Weight426.77 g/mol
Exact Mass426.42
IUPAC Nameethane;17-[(E)-4-ethyl-5-methylhex-2-enyl]-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
SMILESCC.CCC(/C=C/CC1CCC2C3CC=C4CCCCC4(C)C3(C)CCC12C)C(C)C
InChIInChI=1S/C29H48.C2H6/c1-7-22(21(2)3)11-10-13-23-14-16-25-26-17-15-24-12-8-9-18-28(24,5)29(26,6)20-19-27(23,25)4;1-2/h10-11,15,21-23,25-26H,7-9,12-14,16-20H2,1-6H3;1-2H3/b11-10+;
InChIKeyQFWMOANARZSRCF-ASTDGNLGSA-N
XLogP10.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.77
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze ethane;17-[(E)-4-ethyl-5-methylhex-2-enyl]-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene 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
(9S,10S,13R,14R,17R)-17-[(E,4R)-4,5-dimethylhex-2-enyl]-9-iodo-10,13,14-trimethyl-2,3,4,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene
CID 170954582
ethane;[17-[(E)-4-ethyl-5-methylhex-2-enyl]-8,10,13-trimethyl-1,2,3,4,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-methylpropanoate
CID 178009819
(10R,13R)-10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 143864860
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,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
(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
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
ethane;methane;(9R,13R,17R)-13-methyl-17-[(E)-5-methylhex-2-enyl]-2,8,9,10,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 145161349

Frequently Asked Questions

What is the IUPAC name of ethane;17-[(E)-4-ethyl-5-methylhex-2-enyl]-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
The IUPAC name of ethane;17-[(E)-4-ethyl-5-methylhex-2-enyl]-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene (CID 155703087) is ethane;17-[(E)-4-ethyl-5-methylhex-2-enyl]-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for ethane;17-[(E)-4-ethyl-5-methylhex-2-enyl]-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for ethane;17-[(E)-4-ethyl-5-methylhex-2-enyl]-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene is CC.CCC(/C=C/CC1CCC2C3CC=C4CCCCC4(C)C3(C)CCC12C)C(C)C.
What is the InChIKey of ethane;17-[(E)-4-ethyl-5-methylhex-2-enyl]-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
The InChIKey is QFWMOANARZSRCF-ASTDGNLGSA-N. The full InChI is InChI=1S/C29H48.C2H6/c1-7-22(21(2)3)11-10-13-23-14-16-25-26-17-15-24-12-8-9-18-28(24,5)29(26,6)20-19-27(23,25)4;1-2/h10-11,15,21-23,25-26H,7-9,12-14,16-20H2,1-6H3;1-2H3/b11-10+;.
What are the key properties of ethane;17-[(E)-4-ethyl-5-methylhex-2-enyl]-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene?
ethane;17-[(E)-4-ethyl-5-methylhex-2-enyl]-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene has a molecular weight of 426.77 g/mol, XLogP of 10.00, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;17-[(E)-4-ethyl-5-methylhex-2-enyl]-9,10,13-trimethyl-1,2,3,4,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 155703087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).