1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(4-methoxyphenyl)urea

C47H58F2N2O5 — CID 5128771

About 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(4-methoxyphenyl)urea

1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(4-methoxyphenyl)urea (PubChem CID 5128771) has the molecular formula C47H58F2N2O5 and a molecular weight of 768.99 g/mol. Its IUPAC name is 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(4-methoxyphenyl)urea
• PubChem CID: 5128771
• Molecular Formula: C47H58F2N2O5
• Molecular Weight: 768.99 g/mol
• Exact Mass: 768.43
• IUPAC Name: 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(4-methoxyphenyl)urea
• SMILES: COc1ccc(NC(=O)N(CC2CCC3CC2C3(C)C)CC2(O)CCC3c4ccc(cc4C(=O)c4ccc(F)c(F)c4)CC(O)CCC(C)=CCCC32C)cc1
• InChI: InChI=1S/C47H58F2N2O5/c1-29-7-6-21-46(4)39(37-18-9-30(23-35(52)15-8-29)24-38(37)43(53)31-11-19-41(48)42(49)25-31)20-22-47(46,55)28-51(27-32-10-12-33-26-40(32)45(33,2)3)44(54)50-34-13-16-36(56-5)17-14-34/h7,9,11,13-14,16-19,24-25,32-33,35,39-40,52,55H,6,8,10,12,15,20-23,26-28H2,1-5H3,(H,50,54)
• InChIKey: YXYSOXRDOISTQP-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.99
LogP ≤ 5	9.85
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-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(4-methoxyphenyl)urea?

The IUPAC name of 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(4-methoxyphenyl)urea (CID 5128771) is 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(4-methoxyphenyl)urea.

What is the SMILES notation for 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(4-methoxyphenyl)urea?

The canonical SMILES for 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)N(CC2CCC3CC2C3(C)C)CC2(O)CCC3c4ccc(cc4C(=O)c4ccc(F)c(F)c4)CC(O)CCC(C)=CCCC32C)cc1.

What is the InChIKey of 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(4-methoxyphenyl)urea?

The InChIKey is YXYSOXRDOISTQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58F2N2O5/c1-29-7-6-21-46(4)39(37-18-9-30(23-35(52)15-8-29)24-38(37)43(53)31-11-19-41(48)42(49)25-31)20-22-47(46,55)28-51(27-32-10-12-33-26-40(32)45(33,2)3)44(54)50-34-13-16-36(56-5)17-14-34/h7,9,11,13-14,16-19,24-25,32-33,35,39-40,52,55H,6,8,10,12,15,20-23,26-28H2,1-5H3,(H,50,54).

What are the key properties of 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(4-methoxyphenyl)urea?

1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(4-methoxyphenyl)urea has a molecular weight of 768.99 g/mol, XLogP of 9.85, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 5128771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).