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

C37H64 — CID 143562521

IUPAC3-[(E)-5-ethyloct-3-enyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCCCC(/C=C/CCC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1)CC
InChIInChI=1S/C37H64/c1-8-13-29(9-2)16-10-11-17-30-22-24-36(6)31(26-30)18-19-32-34-21-20-33(28(5)15-12-14-27(3)4)37(34,7)25-23-35(32)36/h10,16,18,27-30,32-35H,8-9,11-15,17,19-26H2,1-7H3/b16-10+
InChIKeyIKIHXMCMBWTDKJ-MHWRWJLKSA-N
MW508.92 g/mol
LogP11.81
Rot. Bonds12

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

3-[(E)-5-ethyloct-3-enyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 143562521) has the molecular formula C37H64 and a molecular weight of 508.92 g/mol. Its IUPAC name is 3-[(E)-5-ethyloct-3-enyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name3-[(E)-5-ethyloct-3-enyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID143562521
Molecular FormulaC37H64
Molecular Weight508.92 g/mol
Exact Mass508.50
IUPAC Name3-[(E)-5-ethyloct-3-enyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESCCCC(/C=C/CCC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1)CC
InChIInChI=1S/C37H64/c1-8-13-29(9-2)16-10-11-17-30-22-24-36(6)31(26-30)18-19-32-34-21-20-33(28(5)15-12-14-27(3)4)37(34,7)25-23-35(32)36/h10,16,18,27-30,32-35H,8-9,11-15,17,19-26H2,1-7H3/b16-10+
InChIKeyIKIHXMCMBWTDKJ-MHWRWJLKSA-N
XLogP11.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.92
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-[(E)-5-ethyloct-3-enyl]-10,13-dimethyl-17-(6-methylheptan-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

cyclobutane;(3S,8S,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-propyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 162261831
5-[(3S,8S,9S,10R,13R,14S,17R)-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]phenanthren-3-yl]pentanal
CID 87932732
18-[(10R,13R,14R,17R)-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]phenanthren-3-yl]octadeca-9,11,13,15-tetraenoic acid
CID 91025151
(10R,17R)-10,13-dimethyl-17-[(3R)-7-methyloctan-3-yl]-3-propyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 145189649
3-[(8S,9S,10R,13R,14S,17R)-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]phenanthren-3-yl]propanoic acid
CID 102247368
2-[(10R,13R,17R)-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]phenanthren-3-yl]acetic acid
CID 22843000
2-[(3S,8S,9S,10R,13R,14S,17R)-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]phenanthren-3-yl]acetaldehyde
CID 87771011
5-[(10R,13R,17R)-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]phenanthren-3-yl]pentanoic acid
CID 54000943
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-(3-phenylpropyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 134943583
(3S,8S,9S,10R,13R,14S)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 163709884
(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-3-propan-2-yl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 155790537
(3S,8R,9R,10R,13R,14R,17S)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-thiol
CID 124784593

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-5-ethyloct-3-enyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of 3-[(E)-5-ethyloct-3-enyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 143562521) is 3-[(E)-5-ethyloct-3-enyl]-10,13-dimethyl-17-(6-methylheptan-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 3-[(E)-5-ethyloct-3-enyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for 3-[(E)-5-ethyloct-3-enyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is CCCC(/C=C/CCC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1)CC.
What is the InChIKey of 3-[(E)-5-ethyloct-3-enyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is IKIHXMCMBWTDKJ-MHWRWJLKSA-N. The full InChI is InChI=1S/C37H64/c1-8-13-29(9-2)16-10-11-17-30-22-24-36(6)31(26-30)18-19-32-34-21-20-33(28(5)15-12-14-27(3)4)37(34,7)25-23-35(32)36/h10,16,18,27-30,32-35H,8-9,11-15,17,19-26H2,1-7H3/b16-10+.
What are the key properties of 3-[(E)-5-ethyloct-3-enyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
3-[(E)-5-ethyloct-3-enyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 508.92 g/mol, XLogP of 11.81, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-5-ethyloct-3-enyl]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 143562521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).