1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(1-phenylethyl)urea

C43H54N2O5 — CID 4065298

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]-1-(oxolan-2-ylmethyl)-3-(1-phenylethyl)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]-1-(oxolan-2-ylmethyl)-3-(1-phenylethyl)urea (PubChem CID 4065298) has the molecular formula C43H54N2O5 and a molecular weight of 678.91 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]-1-(oxolan-2-ylmethyl)-3-(1-phenylethyl)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]-1-(oxolan-2-ylmethyl)-3-(1-phenylethyl)urea
• PubChem CID: 4065298
• Molecular Formula: C43H54N2O5
• Molecular Weight: 678.91 g/mol
• Exact Mass: 678.40
• 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]-1-(oxolan-2-ylmethyl)-3-(1-phenylethyl)urea
• SMILES: CC1=CCCC2(C)C(CCC2(O)CN(CC2CCCO2)C(=O)NC(C)c2ccccc2)c2ccc(cc2C(=O)c2ccccc2)CC(O)CC1
• InChI: InChI=1S/C43H54N2O5/c1-30-12-10-23-42(3)39(37-21-19-32(26-35(46)20-18-30)27-38(37)40(47)34-15-8-5-9-16-34)22-24-43(42,49)29-45(28-36-17-11-25-50-36)41(48)44-31(2)33-13-6-4-7-14-33/h4-9,12-16,19,21,27,31,35-36,39,46,49H,10-11,17-18,20,22-26,28-29H2,1-3H3,(H,44,48)
• InChIKey: GJQDHKJUGKSILS-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.91
LogP ≤ 5	7.91
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-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(1-phenylethyl)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]-1-(oxolan-2-ylmethyl)-3-(1-phenylethyl)urea (CID 4065298) 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]-1-(oxolan-2-ylmethyl)-3-(1-phenylethyl)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]-1-(oxolan-2-ylmethyl)-3-(1-phenylethyl)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]-1-(oxolan-2-ylmethyl)-3-(1-phenylethyl)urea is CC1=CCCC2(C)C(CCC2(O)CN(CC2CCCO2)C(=O)NC(C)c2ccccc2)c2ccc(cc2C(=O)c2ccccc2)CC(O)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]-1-(oxolan-2-ylmethyl)-3-(1-phenylethyl)urea?

The InChIKey is GJQDHKJUGKSILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54N2O5/c1-30-12-10-23-42(3)39(37-21-19-32(26-35(46)20-18-30)27-38(37)40(47)34-15-8-5-9-16-34)22-24-43(42,49)29-45(28-36-17-11-25-50-36)41(48)44-31(2)33-13-6-4-7-14-33/h4-9,12-16,19,21,27,31,35-36,39,46,49H,10-11,17-18,20,22-26,28-29H2,1-3H3,(H,44,48).

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]-1-(oxolan-2-ylmethyl)-3-(1-phenylethyl)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]-1-(oxolan-2-ylmethyl)-3-(1-phenylethyl)urea has a molecular weight of 678.91 g/mol, XLogP of 7.91, 8 rotatable bonds, 3 hydrogen bond donors, and 5 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]-1-(oxolan-2-ylmethyl)-3-(1-phenylethyl)urea is sourced from PubChem (CID 4065298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).