(6E,8Z,10Z)-4-[3-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)propyl]-9-methyldodeca-6,8,10-trien-3-one

C37H60O — CID 169258829

IUPAC(6E,8Z,10Z)-4-[3-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)propyl]-9-methyldodeca-6,8,10-trien-3-one
SMILESC=CCC1CCC2C(CCC3(C)C(CCCC(C/C=C/C=C(C)\C=C/C)C(=O)CC)CCC23)C1(C)CCC
InChIInChI=1S/C37H60O/c1-8-15-28(5)17-12-13-18-29(35(38)11-4)19-14-20-31-22-24-33-32-23-21-30(16-9-2)36(6,26-10-3)34(32)25-27-37(31,33)7/h8-9,12-13,15,17,29-34H,2,10-11,14,16,18-27H2,1,3-7H3/b13-12+,15-8-,28-17-
InChIKeyFQCXUKORMNTKJC-DTBKNBJNSA-N
MW520.89 g/mol
LogP11.07
Rot. Bonds14

About (6E,8Z,10Z)-4-[3-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)propyl]-9-methyldodeca-6,8,10-trien-3-one

(6E,8Z,10Z)-4-[3-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)propyl]-9-methyldodeca-6,8,10-trien-3-one (PubChem CID 169258829) has the molecular formula C37H60O and a molecular weight of 520.89 g/mol. Its IUPAC name is (6E,8Z,10Z)-4-[3-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)propyl]-9-methyldodeca-6,8,10-trien-3-one.

Molecular Properties

Compound Name(6E,8Z,10Z)-4-[3-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)propyl]-9-methyldodeca-6,8,10-trien-3-one
PubChem CID169258829
Molecular FormulaC37H60O
Molecular Weight520.89 g/mol
Exact Mass520.46
IUPAC Name(6E,8Z,10Z)-4-[3-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)propyl]-9-methyldodeca-6,8,10-trien-3-one
SMILESC=CCC1CCC2C(CCC3(C)C(CCCC(C/C=C/C=C(C)\C=C/C)C(=O)CC)CCC23)C1(C)CCC
InChIInChI=1S/C37H60O/c1-8-15-28(5)17-12-13-18-29(35(38)11-4)19-14-20-31-22-24-33-32-23-21-30(16-9-2)36(6,26-10-3)34(32)25-27-37(31,33)7/h8-9,12-13,15,17,29-34H,2,10-11,14,16,18-27H2,1,3-7H3/b13-12+,15-8-,28-17-
InChIKeyFQCXUKORMNTKJC-DTBKNBJNSA-N
XLogP11.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.89
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (6E,8Z,10Z)-4-[3-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)propyl]-9-methyldodeca-6,8,10-trien-3-one with MolForge

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Related Compounds

2-[3a,6-dimethyl-3-(2-methylbutan-2-yl)-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl]acetaldehyde
CID 142957382
3-[3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl]propane-1,2-diol
CID 171642535
3-[3-(difluoromethoxy)propyl]-3a,6-dimethyl-6-propyl-7-(2,2,2-trifluoroethyl)-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalene
CID 171643080
2-(3-ethanimidoyl-3a,6-dimethyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl)acetaldehyde;2-methylprop-1-ene;propane
CID 168883477
(3S,10S)-17-(5-hydroxyoct-7-enyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 138510907
1-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)ethanimine;ethane;N-[2-(4-methylidenepyrrolidin-2-yl)ethoxy]methanamine
CID 168883220
(3S,14S)-3,10,13-trimethyl-17-(4-methylhex-5-enyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 144728627
S-[(3S,5S,8S,9S,10S,13R,14S,17S)-10,13-dimethyl-17-octyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] propanethioate
CID 99568562
(5S,8S,9S,10S,13R,14S,17S)-17-butyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3-diol
CID 67720240
butane;10,13-dimethyl-17-(4-methylpentyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 145429430
ethane;17-ethyl-3-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-[(3E)-hexa-1,3,5-trien-3-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene;(E)-hex-3-en-2-one
CID 143886056
(3S,17S)-3,10,13-trimethyl-17-[(4S)-4-methylheptyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 166170906

Frequently Asked Questions

What is the IUPAC name of (6E,8Z,10Z)-4-[3-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)propyl]-9-methyldodeca-6,8,10-trien-3-one?
The IUPAC name of (6E,8Z,10Z)-4-[3-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)propyl]-9-methyldodeca-6,8,10-trien-3-one (CID 169258829) is (6E,8Z,10Z)-4-[3-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)propyl]-9-methyldodeca-6,8,10-trien-3-one.
What is the SMILES notation for (6E,8Z,10Z)-4-[3-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)propyl]-9-methyldodeca-6,8,10-trien-3-one?
The canonical SMILES for (6E,8Z,10Z)-4-[3-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)propyl]-9-methyldodeca-6,8,10-trien-3-one is C=CCC1CCC2C(CCC3(C)C(CCCC(C/C=C/C=C(C)\C=C/C)C(=O)CC)CCC23)C1(C)CCC.
What is the InChIKey of (6E,8Z,10Z)-4-[3-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)propyl]-9-methyldodeca-6,8,10-trien-3-one?
The InChIKey is FQCXUKORMNTKJC-DTBKNBJNSA-N. The full InChI is InChI=1S/C37H60O/c1-8-15-28(5)17-12-13-18-29(35(38)11-4)19-14-20-31-22-24-33-32-23-21-30(16-9-2)36(6,26-10-3)34(32)25-27-37(31,33)7/h8-9,12-13,15,17,29-34H,2,10-11,14,16,18-27H2,1,3-7H3/b13-12+,15-8-,28-17-.
What are the key properties of (6E,8Z,10Z)-4-[3-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)propyl]-9-methyldodeca-6,8,10-trien-3-one?
(6E,8Z,10Z)-4-[3-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)propyl]-9-methyldodeca-6,8,10-trien-3-one has a molecular weight of 520.89 g/mol, XLogP of 11.07, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,8Z,10Z)-4-[3-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)propyl]-9-methyldodeca-6,8,10-trien-3-one is sourced from PubChem (CID 169258829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).