9,13,18-trimethyl-8-(4,5,6-trimethylhept-3-en-2-yl)-17-oxapentacyclo[14.1.1.01,13.04,12.05,9]octadecane

C30H50O — CID 163112019

IUPAC9,13,18-trimethyl-8-(4,5,6-trimethylhept-3-en-2-yl)-17-oxapentacyclo[14.1.1.01,13.04,12.05,9]octadecane
SMILESCC(=CC(C)C1CCC2C3CCC45OC(CCC4(C)C3CCC12C)C5C)C(C)C(C)C
InChIInChI=1S/C30H50O/c1-18(2)21(5)19(3)17-20(4)24-9-10-25-23-11-16-30-22(6)27(31-30)13-15-29(30,8)26(23)12-14-28(24,25)7/h17-18,20-27H,9-16H2,1-8H3
InChIKeyORWALBULDJXEQK-UHFFFAOYSA-N
MW426.73 g/mol
LogP8.29
Rot. Bonds4

About 9,13,18-trimethyl-8-(4,5,6-trimethylhept-3-en-2-yl)-17-oxapentacyclo[14.1.1.01,13.04,12.05,9]octadecane

9,13,18-trimethyl-8-(4,5,6-trimethylhept-3-en-2-yl)-17-oxapentacyclo[14.1.1.01,13.04,12.05,9]octadecane (PubChem CID 163112019) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is 9,13,18-trimethyl-8-(4,5,6-trimethylhept-3-en-2-yl)-17-oxapentacyclo[14.1.1.01,13.04,12.05,9]octadecane.

Molecular Properties

Compound Name9,13,18-trimethyl-8-(4,5,6-trimethylhept-3-en-2-yl)-17-oxapentacyclo[14.1.1.01,13.04,12.05,9]octadecane
PubChem CID163112019
Molecular FormulaC30H50O
Molecular Weight426.73 g/mol
Exact Mass426.39
IUPAC Name9,13,18-trimethyl-8-(4,5,6-trimethylhept-3-en-2-yl)-17-oxapentacyclo[14.1.1.01,13.04,12.05,9]octadecane
SMILESCC(=CC(C)C1CCC2C3CCC45OC(CCC4(C)C3CCC12C)C5C)C(C)C(C)C
InChIInChI=1S/C30H50O/c1-18(2)21(5)19(3)17-20(4)24-9-10-25-23-11-16-30-22(6)27(31-30)13-15-29(30,8)26(23)12-14-28(24,25)7/h17-18,20-27H,9-16H2,1-8H3
InChIKeyORWALBULDJXEQK-UHFFFAOYSA-N
XLogP8.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 9,13,18-trimethyl-8-(4,5,6-trimethylhept-3-en-2-yl)-17-oxapentacyclo[14.1.1.01,13.04,12.05,9]octadecane with MolForge

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Related Compounds

4,10,13-trimethyl-17-(4,5,6-trimethylhept-3-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 72729481
trimethyl-[[(3S,4S,5S,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(E,2R)-4,5,6-trimethylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]silane
CID 91694711
(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(E,2R,5R)-4,5,6-trimethylhept-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 163074690
(3S,4S,8S,9S,10R,13R,14R,17R)-4,10,13-trimethyl-17-[(E,2R,5R)-4,5,6-trimethylhept-3-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 162960994
10,13-dimethyl-17-(4,5,6-trimethylhept-3-en-2-yl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 162869851
(1S,2R,5S,7R,9S,11S,12S,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 10549741
17-(4,6-dimethylhept-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 71439999
(2R,16R)-2,16-dimethyl-15-[(2S)-1-[(2R)-oxiran-2-yl]propan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 59962593
[(8S,9S,10R,13R,14S,17R)-5-chloro-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 20831064
[(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,5R,8S,9S,10R,13R,14S,17R)-4,10,13-trimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 99566110
[(1S,3aR,5aR,10aS)-6-[(Z,2R)-5,6-dimethylhept-3-en-2-yl]-3a,5a-dimethyl-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-1-yl]methanol
CID 23425061

Frequently Asked Questions

What is the IUPAC name of 9,13,18-trimethyl-8-(4,5,6-trimethylhept-3-en-2-yl)-17-oxapentacyclo[14.1.1.01,13.04,12.05,9]octadecane?
The IUPAC name of 9,13,18-trimethyl-8-(4,5,6-trimethylhept-3-en-2-yl)-17-oxapentacyclo[14.1.1.01,13.04,12.05,9]octadecane (CID 163112019) is 9,13,18-trimethyl-8-(4,5,6-trimethylhept-3-en-2-yl)-17-oxapentacyclo[14.1.1.01,13.04,12.05,9]octadecane.
What is the SMILES notation for 9,13,18-trimethyl-8-(4,5,6-trimethylhept-3-en-2-yl)-17-oxapentacyclo[14.1.1.01,13.04,12.05,9]octadecane?
The canonical SMILES for 9,13,18-trimethyl-8-(4,5,6-trimethylhept-3-en-2-yl)-17-oxapentacyclo[14.1.1.01,13.04,12.05,9]octadecane is CC(=CC(C)C1CCC2C3CCC45OC(CCC4(C)C3CCC12C)C5C)C(C)C(C)C.
What is the InChIKey of 9,13,18-trimethyl-8-(4,5,6-trimethylhept-3-en-2-yl)-17-oxapentacyclo[14.1.1.01,13.04,12.05,9]octadecane?
The InChIKey is ORWALBULDJXEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O/c1-18(2)21(5)19(3)17-20(4)24-9-10-25-23-11-16-30-22(6)27(31-30)13-15-29(30,8)26(23)12-14-28(24,25)7/h17-18,20-27H,9-16H2,1-8H3.
What are the key properties of 9,13,18-trimethyl-8-(4,5,6-trimethylhept-3-en-2-yl)-17-oxapentacyclo[14.1.1.01,13.04,12.05,9]octadecane?
9,13,18-trimethyl-8-(4,5,6-trimethylhept-3-en-2-yl)-17-oxapentacyclo[14.1.1.01,13.04,12.05,9]octadecane has a molecular weight of 426.73 g/mol, XLogP of 8.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,13,18-trimethyl-8-(4,5,6-trimethylhept-3-en-2-yl)-17-oxapentacyclo[14.1.1.01,13.04,12.05,9]octadecane is sourced from PubChem (CID 163112019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).