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]-3-(1-phenylethyl)-1-propylurea

C42H54N2O5 — CID 3631954

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]-3-(1-phenylethyl)-1-propylurea

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]-3-(1-phenylethyl)-1-propylurea (PubChem CID 3631954) has the molecular formula C42H54N2O5 and a molecular weight of 666.90 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]-3-(1-phenylethyl)-1-propylurea.

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]-3-(1-phenylethyl)-1-propylurea
• PubChem CID: 3631954
• Molecular Formula: C42H54N2O5
• Molecular Weight: 666.90 g/mol
• Exact Mass: 666.40
• 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]-3-(1-phenylethyl)-1-propylurea
• SMILES: CCCN(CC1(O)CCC2c3ccc(cc3C(=O)c3ccc(OC)cc3)CC(O)CCC(C)=CCCC21C)C(=O)NC(C)c1ccccc1
• InChI: InChI=1S/C42H54N2O5/c1-6-25-44(40(47)43-30(3)32-12-8-7-9-13-32)28-42(48)24-22-38-36-21-15-31(26-34(45)18-14-29(2)11-10-23-41(38,42)4)27-37(36)39(46)33-16-19-35(49-5)20-17-33/h7-9,11-13,15-17,19-21,27,30,34,38,45,48H,6,10,14,18,22-26,28H2,1-5H3,(H,43,47)
• InChIKey: KOJZRQGBDVJUEC-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.90
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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]-3-(1-phenylethyl)-1-propylurea?

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]-3-(1-phenylethyl)-1-propylurea (CID 3631954) 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]-3-(1-phenylethyl)-1-propylurea.

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]-3-(1-phenylethyl)-1-propylurea?

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]-3-(1-phenylethyl)-1-propylurea is CCCN(CC1(O)CCC2c3ccc(cc3C(=O)c3ccc(OC)cc3)CC(O)CCC(C)=CCCC21C)C(=O)NC(C)c1ccccc1.

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]-3-(1-phenylethyl)-1-propylurea?

The InChIKey is KOJZRQGBDVJUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N2O5/c1-6-25-44(40(47)43-30(3)32-12-8-7-9-13-32)28-42(48)24-22-38-36-21-15-31(26-34(45)18-14-29(2)11-10-23-41(38,42)4)27-37(36)39(46)33-16-19-35(49-5)20-17-33/h7-9,11-13,15-17,19-21,27,30,34,38,45,48H,6,10,14,18,22-26,28H2,1-5H3,(H,43,47).

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]-3-(1-phenylethyl)-1-propylurea?

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]-3-(1-phenylethyl)-1-propylurea has a molecular weight of 666.90 g/mol, XLogP of 8.15, 9 rotatable bonds, 3 hydrogen bond donors, and 5 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]-3-(1-phenylethyl)-1-propylurea is sourced from PubChem (CID 3631954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).