[5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-cyclohexylmethanone

C36H55NO3 — CID 4232451

IUPAC[5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-cyclohexylmethanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)C4CCCCC4)=C3)C2CCC2(C)C1CCC2(O)CN1CCCCCCC1
InChIInChI=1S/C36H55NO3/c1-32-16-13-27(38)23-34(32)19-20-36(28(24-34)31(39)26-11-7-6-8-12-26)29(32)14-17-33(2)30(36)15-18-35(33,40)25-37-21-9-4-3-5-10-22-37/h19-20,24,26-27,29-30,38,40H,3-18,21-23,25H2,1-2H3
InChIKeyXJJCKHYUAUORCZ-UHFFFAOYSA-N
MW549.84 g/mol
LogP6.99
Rot. Bonds4

About [5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-cyclohexylmethanone

[5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-cyclohexylmethanone (PubChem CID 4232451) has the molecular formula C36H55NO3 and a molecular weight of 549.84 g/mol. Its IUPAC name is [5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-cyclohexylmethanone.

Molecular Properties

Compound Name[5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-cyclohexylmethanone
PubChem CID4232451
Molecular FormulaC36H55NO3
Molecular Weight549.84 g/mol
Exact Mass549.42
IUPAC Name[5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-cyclohexylmethanone
SMILESCC12CCC(O)CC13C=CC1(C(C(=O)C4CCCCC4)=C3)C2CCC2(C)C1CCC2(O)CN1CCCCCCC1
InChIInChI=1S/C36H55NO3/c1-32-16-13-27(38)23-34(32)19-20-36(28(24-34)31(39)26-11-7-6-8-12-26)29(32)14-17-33(2)30(36)15-18-35(33,40)25-37-21-9-4-3-5-10-22-37/h19-20,24,26-27,29-30,38,40H,3-18,21-23,25H2,1-2H3
InChIKeyXJJCKHYUAUORCZ-UHFFFAOYSA-N
XLogP6.99
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.84
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-cyclohexylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-cyclohexylmethanone?
The IUPAC name of [5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-cyclohexylmethanone (CID 4232451) is [5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-cyclohexylmethanone.
What is the SMILES notation for [5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-cyclohexylmethanone?
The canonical SMILES for [5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-cyclohexylmethanone is CC12CCC(O)CC13C=CC1(C(C(=O)C4CCCCC4)=C3)C2CCC2(C)C1CCC2(O)CN1CCCCCCC1.
What is the InChIKey of [5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-cyclohexylmethanone?
The InChIKey is XJJCKHYUAUORCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55NO3/c1-32-16-13-27(38)23-34(32)19-20-36(28(24-34)31(39)26-11-7-6-8-12-26)29(32)14-17-33(2)30(36)15-18-35(33,40)25-37-21-9-4-3-5-10-22-37/h19-20,24,26-27,29-30,38,40H,3-18,21-23,25H2,1-2H3.
What are the key properties of [5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-cyclohexylmethanone?
[5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-cyclohexylmethanone has a molecular weight of 549.84 g/mol, XLogP of 6.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-cyclohexylmethanone is sourced from PubChem (CID 4232451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).