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

C42H49F3N2O5 — CID 4062760

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

1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea (PubChem CID 4062760) has the molecular formula C42H49F3N2O5 and a molecular weight of 718.86 g/mol. Its IUPAC name is 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea.

Molecular Properties

• Compound Name: 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea
• PubChem CID: 4062760
• Molecular Formula: C42H49F3N2O5
• Molecular Weight: 718.86 g/mol
• Exact Mass: 718.36
• IUPAC Name: 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea
• SMILES: CC1=CCCC2(C)C(CCC2(O)CN(CC2CCCO2)C(=O)Nc2ccccc2)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)CC(O)CC1
• InChI: InChI=1S/C42H49F3N2O5/c1-28-9-7-20-40(2)37(19-21-41(40,51)27-47(26-34-14-8-22-52-34)39(50)46-32-12-4-3-5-13-32)35-18-16-29(23-33(48)17-15-28)24-36(35)38(49)30-10-6-11-31(25-30)42(43,44)45/h3-6,9-13,16,18,24-25,33-34,37,48,51H,7-8,14-15,17,19-23,26-27H2,1-2H3,(H,46,50)
• InChIKey: LOZABAKSAYUAKB-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.86
LogP ≤ 5	8.69
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-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea?

The IUPAC name of 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea (CID 4062760) is 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea.

What is the SMILES notation for 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea?

The canonical SMILES for 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea is CC1=CCCC2(C)C(CCC2(O)CN(CC2CCCO2)C(=O)Nc2ccccc2)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)CC(O)CC1.

What is the InChIKey of 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea?

The InChIKey is LOZABAKSAYUAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49F3N2O5/c1-28-9-7-20-40(2)37(19-21-41(40,51)27-47(26-34-14-8-22-52-34)39(50)46-32-12-4-3-5-13-32)35-18-16-29(23-33(48)17-15-28)24-36(35)38(49)30-10-6-11-31(25-30)42(43,44)45/h3-6,9-13,16,18,24-25,33-34,37,48,51H,7-8,14-15,17,19-23,26-27H2,1-2H3,(H,46,50).

What are the key properties of 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea?

1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea has a molecular weight of 718.86 g/mol, XLogP of 8.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea is sourced from PubChem (CID 4062760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).