1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea

C52H56ClF3N2O7 — CID 3451636

About 1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea

1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea (PubChem CID 3451636) has the molecular formula C52H56ClF3N2O7 and a molecular weight of 913.47 g/mol. Its IUPAC name is 1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea.

Molecular Properties

• Compound Name: 1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea
• PubChem CID: 3451636
• Molecular Formula: C52H56ClF3N2O7
• Molecular Weight: 913.47 g/mol
• Exact Mass: 912.37
• IUPAC Name: 1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea
• SMILES: COc1ccc(CN(CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccc(-c7cc(C(F)(F)F)ccc7Cl)o4)CC(O)CCC6(C)C5CCC32C)C(=O)NC(C)c2ccccc2)c(OC)c1
• InChI: InChI=1S/C52H56ClF3N2O7/c1-31(32-9-7-6-8-10-32)57-46(61)58(29-33-11-13-36(63-4)26-42(33)64-5)30-50(62)22-19-44-48(50,3)21-18-43-47(2)20-17-35(59)27-49(47)23-24-51(43,44)38(28-49)45(60)41-16-15-40(65-41)37-25-34(52(54,55)56)12-14-39(37)53/h6-16,23-26,28,31,35,43-44,59,62H,17-22,27,29-30H2,1-5H3,(H,57,61)
• InChIKey: RGWJUWNFJAOXLR-UHFFFAOYSA-N
• XLogP: 11.38
• TPSA: 121.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.47
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea?

The IUPAC name of 1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea (CID 3451636) is 1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea.

What is the SMILES notation for 1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea?

The canonical SMILES for 1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea is COc1ccc(CN(CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccc(-c7cc(C(F)(F)F)ccc7Cl)o4)CC(O)CCC6(C)C5CCC32C)C(=O)NC(C)c2ccccc2)c(OC)c1.

What is the InChIKey of 1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea?

The InChIKey is RGWJUWNFJAOXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56ClF3N2O7/c1-31(32-9-7-6-8-10-32)57-46(61)58(29-33-11-13-36(63-4)26-42(33)64-5)30-50(62)22-19-44-48(50,3)21-18-43-47(2)20-17-35(59)27-49(47)23-24-51(43,44)38(28-49)45(60)41-16-15-40(65-41)37-25-34(52(54,55)56)12-14-39(37)53/h6-16,23-26,28,31,35,43-44,59,62H,17-22,27,29-30H2,1-5H3,(H,57,61).

What are the key properties of 1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea?

1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea has a molecular weight of 913.47 g/mol, XLogP of 11.38, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea is sourced from PubChem (CID 3451636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).