15-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol

C30H50O — CID 5367750

IUPAC15-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
SMILESCCC(/C=C/C(C)C1CCC2C3CC4CC45CC(O)CCC5(C)C3CCC12C)C(C)C
InChIInChI=1S/C30H50O/c1-7-21(19(2)3)9-8-20(4)25-10-11-26-24-16-22-17-30(22)18-23(31)12-15-29(30,6)27(24)13-14-28(25,26)5/h8-9,19-27,31H,7,10-18H2,1-6H3/b9-8+
InChIKeyNHVMPLWGXHXOGQ-CMDGGOBGSA-N
MW426.73 g/mol
LogP7.88
Rot. Bonds5

About 15-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol

15-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol (PubChem CID 5367750) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is 15-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol.

Molecular Properties

Compound Name15-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
PubChem CID5367750
Molecular FormulaC30H50O
Molecular Weight426.73 g/mol
Exact Mass426.39
IUPAC Name15-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
SMILESCCC(/C=C/C(C)C1CCC2C3CC4CC45CC(O)CCC5(C)C3CCC12C)C(C)C
InChIInChI=1S/C30H50O/c1-7-21(19(2)3)9-8-20(4)25-10-11-26-24-16-22-17-30(22)18-23(31)12-15-29(30,6)27(24)13-14-28(25,26)5/h8-9,19-27,31H,7,10-18H2,1-6H3/b9-8+
InChIKeyNHVMPLWGXHXOGQ-CMDGGOBGSA-N
XLogP7.88
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R,5R,8R,9S,10S,13S,14R,17S)-17-[(E,2S,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124901695
(3S,10S,13R)-17-[(E,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70888006
(3R,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163001940
(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 15488956
ethane;17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol;2-methylpropane;propane
CID 142022515
(1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(1R)-1-[2-[(2R)-3-methylbutan-2-yl]cyclopropyl]ethyl]pentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 101323711
(3S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 90138955
(3S,5R,10S,13R,17R)-17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
CID 158665513
[(2R,5S,7R,9S,15R,16R)-15-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl]oxy-trimethylsilane
CID 91749462
(3S,4S,5S,10R,13R,17R)-17-[(E,2R)-5-ethyl-6-methylhept-3-en-2-yl]-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162869715
17-(5-ethyl-6-methylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 633941
(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

Frequently Asked Questions

What is the IUPAC name of 15-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol?
The IUPAC name of 15-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol (CID 5367750) is 15-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol.
What is the SMILES notation for 15-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol?
The canonical SMILES for 15-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol is CCC(/C=C/C(C)C1CCC2C3CC4CC45CC(O)CCC5(C)C3CCC12C)C(C)C.
What is the InChIKey of 15-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol?
The InChIKey is NHVMPLWGXHXOGQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C30H50O/c1-7-21(19(2)3)9-8-20(4)25-10-11-26-24-16-22-17-30(22)18-23(31)12-15-29(30,6)27(24)13-14-28(25,26)5/h8-9,19-27,31H,7,10-18H2,1-6H3/b9-8+.
What are the key properties of 15-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol?
15-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol has a molecular weight of 426.73 g/mol, XLogP of 7.88, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol is sourced from PubChem (CID 5367750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).