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

C34H45NO3 — CID 4049418

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

[5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone (PubChem CID 4049418) has the molecular formula C34H45NO3 and a molecular weight of 515.74 g/mol. Its IUPAC name is [5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone.

Molecular Properties

• Compound Name: [5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone
• PubChem CID: 4049418
• Molecular Formula: C34H45NO3
• Molecular Weight: 515.74 g/mol
• Exact Mass: 515.34
• IUPAC Name: [5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone
• SMILES: CC12CCC(O)CC13C=CC1(C(C(=O)c4ccccc4)=C3)C2CCC2(C)C1CCC2(O)CN1CCCCC1
• InChI: InChI=1S/C34H45NO3/c1-30-14-11-25(36)21-32(30)17-18-34(26(22-32)29(37)24-9-5-3-6-10-24)27(30)12-15-31(2)28(34)13-16-33(31,38)23-35-19-7-4-8-20-35/h3,5-6,9-10,17-18,22,25,27-28,36,38H,4,7-8,11-16,19-21,23H2,1-2H3
• InChIKey: KEHOHNZEHZJMGK-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.74
LogP ≤ 5	5.95
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 [5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone?

The IUPAC name of [5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone (CID 4049418) is [5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone.

What is the SMILES notation for [5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone?

The canonical SMILES for [5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone is CC12CCC(O)CC13C=CC1(C(C(=O)c4ccccc4)=C3)C2CCC2(C)C1CCC2(O)CN1CCCCC1.

What is the InChIKey of [5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone?

The InChIKey is KEHOHNZEHZJMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45NO3/c1-30-14-11-25(36)21-32(30)17-18-34(26(22-32)29(37)24-9-5-3-6-10-24)27(30)12-15-31(2)28(34)13-16-33(31,38)23-35-19-7-4-8-20-35/h3,5-6,9-10,17-18,22,25,27-28,36,38H,4,7-8,11-16,19-21,23H2,1-2H3.

What are the key properties of [5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone?

[5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone has a molecular weight of 515.74 g/mol, XLogP of 5.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-phenylmethanone is sourced from PubChem (CID 4049418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).