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

C36H60 — CID 164908503

IUPAC10,13-dimethyl-17-(6-methylheptan-2-yl)-3-[(E)-5-methyl-2-methylidenehept-5-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESC=C(CC/C(C)=C/C)CC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1
InChIInChI=1S/C36H60/c1-9-26(4)13-14-27(5)23-29-19-21-35(7)30(24-29)15-16-31-33-18-17-32(28(6)12-10-11-25(2)3)36(33,8)22-20-34(31)35/h9,15,25,28-29,31-34H,5,10-14,16-24H2,1-4,6-8H3/b26-9+
InChIKeyUBIQHINLOFDCBF-JQAMDZJQSA-N
MW492.88 g/mol
LogP11.34
Rot. Bonds10

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

10,13-dimethyl-17-(6-methylheptan-2-yl)-3-[(E)-5-methyl-2-methylidenehept-5-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 164908503) has the molecular formula C36H60 and a molecular weight of 492.88 g/mol. Its IUPAC name is 10,13-dimethyl-17-(6-methylheptan-2-yl)-3-[(E)-5-methyl-2-methylidenehept-5-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name10,13-dimethyl-17-(6-methylheptan-2-yl)-3-[(E)-5-methyl-2-methylidenehept-5-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID164908503
Molecular FormulaC36H60
Molecular Weight492.88 g/mol
Exact Mass492.47
IUPAC Name10,13-dimethyl-17-(6-methylheptan-2-yl)-3-[(E)-5-methyl-2-methylidenehept-5-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
SMILESC=C(CC/C(C)=C/C)CC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1
InChIInChI=1S/C36H60/c1-9-26(4)13-14-27(5)23-29-19-21-35(7)30(24-29)15-16-31-33-18-17-32(28(6)12-10-11-25(2)3)36(33,8)22-20-34(31)35/h9,15,25,28-29,31-34H,5,10-14,16-24H2,1-4,6-8H3/b26-9+
InChIKeyUBIQHINLOFDCBF-JQAMDZJQSA-N
XLogP11.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.88
LogP ≤ 511.34
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-(6-methylheptan-2-yl)-3-[(E)-5-methyl-2-methylidenehept-5-enyl]-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

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
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
(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
10,13-dimethyl-17-[(2R)-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 142411423
1-[(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]-2-methylpropan-2-ol
CID 134881011
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,10R,13R,17R)-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]phenanthren-3-yl]methyl acetate
CID 163697219
(3S,8R,9R,10R,13R,14S,17S)-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-ol
CID 11869366
(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-ol
CID 11025495
(3S,8R,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-ol
CID 7059635
10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 304

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-17-(6-methylheptan-2-yl)-3-[(E)-5-methyl-2-methylidenehept-5-enyl]-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-(6-methylheptan-2-yl)-3-[(E)-5-methyl-2-methylidenehept-5-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene (CID 164908503) is 10,13-dimethyl-17-(6-methylheptan-2-yl)-3-[(E)-5-methyl-2-methylidenehept-5-enyl]-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-(6-methylheptan-2-yl)-3-[(E)-5-methyl-2-methylidenehept-5-enyl]-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-(6-methylheptan-2-yl)-3-[(E)-5-methyl-2-methylidenehept-5-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is C=C(CC/C(C)=C/C)CC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1.
What is the InChIKey of 10,13-dimethyl-17-(6-methylheptan-2-yl)-3-[(E)-5-methyl-2-methylidenehept-5-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is UBIQHINLOFDCBF-JQAMDZJQSA-N. The full InChI is InChI=1S/C36H60/c1-9-26(4)13-14-27(5)23-29-19-21-35(7)30(24-29)15-16-31-33-18-17-32(28(6)12-10-11-25(2)3)36(33,8)22-20-34(31)35/h9,15,25,28-29,31-34H,5,10-14,16-24H2,1-4,6-8H3/b26-9+.
What are the key properties of 10,13-dimethyl-17-(6-methylheptan-2-yl)-3-[(E)-5-methyl-2-methylidenehept-5-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene?
10,13-dimethyl-17-(6-methylheptan-2-yl)-3-[(E)-5-methyl-2-methylidenehept-5-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 492.88 g/mol, XLogP of 11.34, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dimethyl-17-(6-methylheptan-2-yl)-3-[(E)-5-methyl-2-methylidenehept-5-enyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 164908503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).