1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea

C42H50F2N2O6 — CID 3598360

About 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea

1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea (PubChem CID 3598360) has the molecular formula C42H50F2N2O6 and a molecular weight of 716.87 g/mol. Its IUPAC name is 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea
• PubChem CID: 3598360
• Molecular Formula: C42H50F2N2O6
• Molecular Weight: 716.87 g/mol
• Exact Mass: 716.36
• IUPAC Name: 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea
• SMILES: COc1ccc(NC(=O)N(CC2CCCO2)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccc(F)c(F)c4)CC(O)CCC6(C)C5CCC32C)cc1
• InChI: InChI=1S/C42H50F2N2O6/c1-38-15-12-28(47)22-40(38)18-19-42(31(23-40)36(48)26-6-11-32(43)33(44)21-26)34(38)13-16-39(2)35(42)14-17-41(39,50)25-46(24-30-5-4-20-52-30)37(49)45-27-7-9-29(51-3)10-8-27/h6-11,18-19,21,23,28,30,34-35,47,50H,4-5,12-17,20,22,24-25H2,1-3H3,(H,45,49)
• InChIKey: FZQHCPFGQLNOLB-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.87
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea?

The IUPAC name of 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea (CID 3598360) is 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea.

What is the SMILES notation for 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea?

The canonical SMILES for 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea is COc1ccc(NC(=O)N(CC2CCCO2)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccc(F)c(F)c4)CC(O)CCC6(C)C5CCC32C)cc1.

What is the InChIKey of 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea?

The InChIKey is FZQHCPFGQLNOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50F2N2O6/c1-38-15-12-28(47)22-40(38)18-19-42(31(23-40)36(48)26-6-11-32(43)33(44)21-26)34(38)13-16-39(2)35(42)14-17-41(39,50)25-46(24-30-5-4-20-52-30)37(49)45-27-7-9-29(51-3)10-8-27/h6-11,18-19,21,23,28,30,34-35,47,50H,4-5,12-17,20,22,24-25H2,1-3H3,(H,45,49).

What are the key properties of 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea?

1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea has a molecular weight of 716.87 g/mol, XLogP of 7.46, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 3598360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).