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

C45H52N2O6 — CID 5096088

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

1-benzyl-1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)urea (PubChem CID 5096088) has the molecular formula C45H52N2O6 and a molecular weight of 716.92 g/mol. Its IUPAC name is 1-benzyl-1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-benzyl-1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)urea
• PubChem CID: 5096088
• Molecular Formula: C45H52N2O6
• Molecular Weight: 716.92 g/mol
• Exact Mass: 716.38
• IUPAC Name: 1-benzyl-1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)urea
• SMILES: COc1ccc(NC(=O)N(Cc2ccccc2)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccc(OC)cc4)CC(O)CCC6(C)C5CCC32C)cc1
• InChI: InChI=1S/C45H52N2O6/c1-41-21-18-33(48)26-43(41)24-25-45(36(27-43)39(49)31-10-14-34(52-3)15-11-31)37(41)19-22-42(2)38(45)20-23-44(42,51)29-47(28-30-8-6-5-7-9-30)40(50)46-32-12-16-35(53-4)17-13-32/h5-17,24-25,27,33,37-38,48,51H,18-23,26,28-29H2,1-4H3,(H,46,50)
• InChIKey: XXUWMIRRYFSBCR-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.92
LogP ≤ 5	8.21
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-benzyl-1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)urea?

The IUPAC name of 1-benzyl-1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)urea (CID 5096088) is 1-benzyl-1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)urea.

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

The canonical SMILES for 1-benzyl-1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)N(Cc2ccccc2)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccc(OC)cc4)CC(O)CCC6(C)C5CCC32C)cc1.

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

The InChIKey is XXUWMIRRYFSBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52N2O6/c1-41-21-18-33(48)26-43(41)24-25-45(36(27-43)39(49)31-10-14-34(52-3)15-11-31)37(41)19-22-42(2)38(45)20-23-44(42,51)29-47(28-30-8-6-5-7-9-30)40(50)46-32-12-16-35(53-4)17-13-32/h5-17,24-25,27,33,37-38,48,51H,18-23,26,28-29H2,1-4H3,(H,46,50).

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

1-benzyl-1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)urea has a molecular weight of 716.92 g/mol, XLogP of 8.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 5096088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).