1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea

C47H56N2O8 — CID 4259824

About 1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea

1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea (PubChem CID 4259824) has the molecular formula C47H56N2O8 and a molecular weight of 776.97 g/mol. Its IUPAC name is 1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea
• PubChem CID: 4259824
• Molecular Formula: C47H56N2O8
• Molecular Weight: 776.97 g/mol
• Exact Mass: 776.40
• IUPAC Name: 1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea
• SMILES: COc1ccc(NC(=O)N(Cc2ccc(OC)cc2OC)CC2(O)CCC3c4ccc(cc4C(=O)c4ccc(OC)cc4)CC(O)CCC(C)=CCCC32C)cc1
• InChI: InChI=1S/C47H56N2O8/c1-31-8-7-24-46(2)42(40-22-10-32(26-36(50)16-9-31)27-41(40)44(51)33-11-17-37(54-3)18-12-33)23-25-47(46,53)30-49(29-34-13-19-39(56-5)28-43(34)57-6)45(52)48-35-14-20-38(55-4)21-15-35/h8,10-15,17-22,27-28,36,42,50,53H,7,9,16,23-26,29-30H2,1-6H3,(H,48,52)
• InChIKey: HOBZHURSYBBQLN-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 126.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.97
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea?

The IUPAC name of 1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea (CID 4259824) is 1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea.

What is the SMILES notation for 1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea?

The canonical SMILES for 1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)N(Cc2ccc(OC)cc2OC)CC2(O)CCC3c4ccc(cc4C(=O)c4ccc(OC)cc4)CC(O)CCC(C)=CCCC32C)cc1.

What is the InChIKey of 1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea?

The InChIKey is HOBZHURSYBBQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H56N2O8/c1-31-8-7-24-46(2)42(40-22-10-32(26-36(50)16-9-31)27-41(40)44(51)33-11-17-37(54-3)18-12-33)23-25-47(46,53)30-49(29-34-13-19-39(56-5)28-43(34)57-6)45(52)48-35-14-20-38(55-4)21-15-35/h8,10-15,17-22,27-28,36,42,50,53H,7,9,16,23-26,29-30H2,1-6H3,(H,48,52).

What are the key properties of 1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea?

1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea has a molecular weight of 776.97 g/mol, XLogP of 8.72, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 4259824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).