1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea

C48H56N2O6 — CID 5235718

About 1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea

1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea (PubChem CID 5235718) has the molecular formula C48H56N2O6 and a molecular weight of 756.98 g/mol. Its IUPAC name is 1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea
• PubChem CID: 5235718
• Molecular Formula: C48H56N2O6
• Molecular Weight: 756.98 g/mol
• Exact Mass: 756.41
• IUPAC Name: 1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea
• SMILES: COc1ccc(NC(=O)N(CC2CCCO2)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccccc4-c4ccccc4)CC(O)CCC6(C)C5CCC32C)cc1
• InChI: InChI=1S/C48H56N2O6/c1-44-22-19-34(51)28-46(44)25-26-48(39(29-46)42(52)38-14-8-7-13-37(38)32-10-5-4-6-11-32)40(44)20-23-45(2)41(48)21-24-47(45,54)31-50(30-36-12-9-27-56-36)43(53)49-33-15-17-35(55-3)18-16-33/h4-8,10-11,13-18,25-26,29,34,36,40-41,51,54H,9,12,19-24,27-28,30-31H2,1-3H3,(H,49,53)
• InChIKey: LCNPUTPCSOOXHC-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.98
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea?

The IUPAC name of 1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea (CID 5235718) is 1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea.

What is the SMILES notation for 1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea?

The canonical SMILES for 1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea is COc1ccc(NC(=O)N(CC2CCCO2)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccccc4-c4ccccc4)CC(O)CCC6(C)C5CCC32C)cc1.

What is the InChIKey of 1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea?

The InChIKey is LCNPUTPCSOOXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56N2O6/c1-44-22-19-34(51)28-46(44)25-26-48(39(29-46)42(52)38-14-8-7-13-37(38)32-10-5-4-6-11-32)40(44)20-23-45(2)41(48)21-24-47(45,54)31-50(30-36-12-9-27-56-36)43(53)49-33-15-17-35(55-3)18-16-33/h4-8,10-11,13-18,25-26,29,34,36,40-41,51,54H,9,12,19-24,27-28,30-31H2,1-3H3,(H,49,53).

What are the key properties of 1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea?

1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea has a molecular weight of 756.98 g/mol, XLogP of 8.85, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 5235718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).