cyclohexyl-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

C38H51NO3 — CID 4547302

About cyclohexyl-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone

cyclohexyl-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (PubChem CID 4547302) has the molecular formula C38H51NO3 and a molecular weight of 569.83 g/mol. Its IUPAC name is cyclohexyl-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.

Molecular Properties

• Compound Name: cyclohexyl-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
• PubChem CID: 4547302
• Molecular Formula: C38H51NO3
• Molecular Weight: 569.83 g/mol
• Exact Mass: 569.39
• IUPAC Name: cyclohexyl-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone
• SMILES: CC12CCC(O)CC13C=CC1(C(C(=O)C4CCCCC4)=C3)C2CCC2(C)C1CCC2(O)CN1CCc2ccccc2C1
• InChI: InChI=1S/C38H51NO3/c1-34-16-12-29(40)22-36(34)19-20-38(30(23-36)33(41)27-9-4-3-5-10-27)31(34)13-17-35(2)32(38)14-18-37(35,42)25-39-21-15-26-8-6-7-11-28(26)24-39/h6-8,11,19-20,23,27,29,31-32,40,42H,3-5,9-10,12-18,21-22,24-25H2,1-2H3
• InChIKey: UUAHKSFLLXDEER-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.83
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?

The IUPAC name of cyclohexyl-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone (CID 4547302) is cyclohexyl-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone.

What is the SMILES notation for cyclohexyl-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?

The canonical SMILES for cyclohexyl-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is CC12CCC(O)CC13C=CC1(C(C(=O)C4CCCCC4)=C3)C2CCC2(C)C1CCC2(O)CN1CCc2ccccc2C1.

What is the InChIKey of cyclohexyl-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?

The InChIKey is UUAHKSFLLXDEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51NO3/c1-34-16-12-29(40)22-36(34)19-20-38(30(23-36)33(41)27-9-4-3-5-10-27)31(34)13-17-35(2)32(38)14-18-37(35,42)25-39-21-15-26-8-6-7-11-28(26)24-39/h6-8,11,19-20,23,27,29,31-32,40,42H,3-5,9-10,12-18,21-22,24-25H2,1-2H3.

What are the key properties of cyclohexyl-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone?

cyclohexyl-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone has a molecular weight of 569.83 g/mol, XLogP of 6.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl-[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methanone is sourced from PubChem (CID 4547302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).