11-cyclohexyl-7-methyloctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-en-6-ol

C29H40O — CID 139797043

IUPAC11-cyclohexyl-7-methyloctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-en-6-ol
SMILESCC1C(O)C2CC1C1C2C2CC1C1(C3CCCCC3)C3CC(C4C5C=CC(C5)C43)C21
InChIInChI=1S/C29H40O/c1-13-17-10-20(28(13)30)25-19-12-22(26(17)25)29(16-5-3-2-4-6-16)21-11-18(27(19)29)23-14-7-8-15(9-14)24(21)23/h7-8,13-28,30H,2-6,9-12H2,1H3
InChIKeyUVSQVSYKORGURP-UHFFFAOYSA-N
MW404.64 g/mol
LogP5.79
Rot. Bonds1

About 11-cyclohexyl-7-methyloctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-en-6-ol

11-cyclohexyl-7-methyloctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-en-6-ol (PubChem CID 139797043) has the molecular formula C29H40O and a molecular weight of 404.64 g/mol. Its IUPAC name is 11-cyclohexyl-7-methyloctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-en-6-ol.

Molecular Properties

Compound Name11-cyclohexyl-7-methyloctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-en-6-ol
PubChem CID139797043
Molecular FormulaC29H40O
Molecular Weight404.64 g/mol
Exact Mass404.31
IUPAC Name11-cyclohexyl-7-methyloctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-en-6-ol
SMILESCC1C(O)C2CC1C1C2C2CC1C1(C3CCCCC3)C3CC(C4C5C=CC(C5)C43)C21
InChIInChI=1S/C29H40O/c1-13-17-10-20(28(13)30)25-19-12-22(26(17)25)29(16-5-3-2-4-6-16)21-11-18(27(19)29)23-14-7-8-15(9-14)24(21)23/h7-8,13-28,30H,2-6,9-12H2,1H3
InChIKeyUVSQVSYKORGURP-UHFFFAOYSA-N
XLogP5.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-cyclohexyl-7-methyloctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-en-6-ol?
The IUPAC name of 11-cyclohexyl-7-methyloctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-en-6-ol (CID 139797043) is 11-cyclohexyl-7-methyloctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-en-6-ol.
What is the SMILES notation for 11-cyclohexyl-7-methyloctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-en-6-ol?
The canonical SMILES for 11-cyclohexyl-7-methyloctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-en-6-ol is CC1C(O)C2CC1C1C2C2CC1C1(C3CCCCC3)C3CC(C4C5C=CC(C5)C43)C21.
What is the InChIKey of 11-cyclohexyl-7-methyloctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-en-6-ol?
The InChIKey is UVSQVSYKORGURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O/c1-13-17-10-20(28(13)30)25-19-12-22(26(17)25)29(16-5-3-2-4-6-16)21-11-18(27(19)29)23-14-7-8-15(9-14)24(21)23/h7-8,13-28,30H,2-6,9-12H2,1H3.
What are the key properties of 11-cyclohexyl-7-methyloctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-en-6-ol?
11-cyclohexyl-7-methyloctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-en-6-ol has a molecular weight of 404.64 g/mol, XLogP of 5.79, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-cyclohexyl-7-methyloctacyclo[10.6.1.13,10.15,8.114,17.02,11.04,9.013,18]docos-15-en-6-ol is sourced from PubChem (CID 139797043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).