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

C41H52N2O6 — CID 4066363

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

1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-3-(4-methoxyphenyl)-1-(3-methoxypropyl)urea (PubChem CID 4066363) has the molecular formula C41H52N2O6 and a molecular weight of 668.88 g/mol. Its IUPAC name is 1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-3-(4-methoxyphenyl)-1-(3-methoxypropyl)urea.

Molecular Properties

• Compound Name: 1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-3-(4-methoxyphenyl)-1-(3-methoxypropyl)urea
• PubChem CID: 4066363
• Molecular Formula: C41H52N2O6
• Molecular Weight: 668.88 g/mol
• Exact Mass: 668.38
• IUPAC Name: 1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-3-(4-methoxyphenyl)-1-(3-methoxypropyl)urea
• SMILES: COCCCN(CC1(O)CCC2c3ccc(cc3C(=O)c3ccccc3)CC(O)CCC(C)=CCCC21C)C(=O)Nc1ccc(OC)cc1
• InChI: InChI=1S/C41H52N2O6/c1-29-10-8-22-40(2)37(35-20-14-30(26-33(44)17-13-29)27-36(35)38(45)31-11-6-5-7-12-31)21-23-41(40,47)28-43(24-9-25-48-3)39(46)42-32-15-18-34(49-4)19-16-32/h5-7,10-12,14-16,18-20,27,33,37,44,47H,8-9,13,17,21-26,28H2,1-4H3,(H,42,46)
• InChIKey: IXWMOECFSVYPSJ-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.88
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-3-(4-methoxyphenyl)-1-(3-methoxypropyl)urea?

The IUPAC name of 1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-3-(4-methoxyphenyl)-1-(3-methoxypropyl)urea (CID 4066363) is 1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-3-(4-methoxyphenyl)-1-(3-methoxypropyl)urea.

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

The canonical SMILES for 1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-3-(4-methoxyphenyl)-1-(3-methoxypropyl)urea is COCCCN(CC1(O)CCC2c3ccc(cc3C(=O)c3ccccc3)CC(O)CCC(C)=CCCC21C)C(=O)Nc1ccc(OC)cc1.

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

The InChIKey is IXWMOECFSVYPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N2O6/c1-29-10-8-22-40(2)37(35-20-14-30(26-33(44)17-13-29)27-36(35)38(45)31-11-6-5-7-12-31)21-23-41(40,47)28-43(24-9-25-48-3)39(46)42-32-15-18-34(49-4)19-16-32/h5-7,10-12,14-16,18-20,27,33,37,44,47H,8-9,13,17,21-26,28H2,1-4H3,(H,42,46).

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

1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-3-(4-methoxyphenyl)-1-(3-methoxypropyl)urea has a molecular weight of 668.88 g/mol, XLogP of 7.54, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-3-(4-methoxyphenyl)-1-(3-methoxypropyl)urea is sourced from PubChem (CID 4066363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).