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]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea

C47H52ClF3N2O7 — CID 3598366

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]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)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]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea (PubChem CID 3598366) has the molecular formula C47H52ClF3N2O7 and a molecular weight of 849.39 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]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)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]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea
• PubChem CID: 3598366
• Molecular Formula: C47H52ClF3N2O7
• Molecular Weight: 849.39 g/mol
• Exact Mass: 848.34
• 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]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea
• SMILES: COc1ccc(NC(=O)N(CC2CCCO2)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccc(-c7cc(C(F)(F)F)ccc7Cl)o4)CC(O)CCC6(C)C5CCC32C)cc1
• InChI: InChI=1S/C47H52ClF3N2O7/c1-42-17-14-30(54)24-44(42)20-21-46(34(25-44)40(55)37-13-12-36(60-37)33-23-28(47(49,50)51)6-11-35(33)48)38(42)15-18-43(2)39(46)16-19-45(43,57)27-53(26-32-5-4-22-59-32)41(56)52-29-7-9-31(58-3)10-8-29/h6-13,20-21,23,25,30,32,38-39,54,57H,4-5,14-19,22,24,26-27H2,1-3H3,(H,52,56)
• InChIKey: NJTFEGDTIMRHHI-UHFFFAOYSA-N
• XLogP: 10.11
• TPSA: 121.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.39
LogP ≤ 5	10.11
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]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)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]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea (CID 3598366) 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]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)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]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)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]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea is COc1ccc(NC(=O)N(CC2CCCO2)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccc(-c7cc(C(F)(F)F)ccc7Cl)o4)CC(O)CCC6(C)C5CCC32C)cc1.

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]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea?

The InChIKey is NJTFEGDTIMRHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52ClF3N2O7/c1-42-17-14-30(54)24-44(42)20-21-46(34(25-44)40(55)37-13-12-36(60-37)33-23-28(47(49,50)51)6-11-35(33)48)38(42)15-18-43(2)39(46)16-19-45(43,57)27-53(26-32-5-4-22-59-32)41(56)52-29-7-9-31(58-3)10-8-29/h6-13,20-21,23,25,30,32,38-39,54,57H,4-5,14-19,22,24,26-27H2,1-3H3,(H,52,56).

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]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)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]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea has a molecular weight of 849.39 g/mol, XLogP of 10.11, 9 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]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 3598366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).