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-(3-methoxypropyl)-3-(1-phenylethyl)urea

C47H54ClF3N2O6 — CID 3345391

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-(3-methoxypropyl)-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-(3-methoxypropyl)-3-(1-phenylethyl)urea (PubChem CID 3345391) has the molecular formula C47H54ClF3N2O6 and a molecular weight of 835.40 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-(3-methoxypropyl)-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-(3-methoxypropyl)-3-(1-phenylethyl)urea
• PubChem CID: 3345391
• Molecular Formula: C47H54ClF3N2O6
• Molecular Weight: 835.40 g/mol
• Exact Mass: 834.36
• 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-(3-methoxypropyl)-3-(1-phenylethyl)urea
• SMILES: COCCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccc(-c6cc(C(F)(F)F)ccc6Cl)o3)CC(O)CCC5(C)C4CCC21C)C(=O)NC(C)c1ccccc1
• InChI: InChI=1S/C47H54ClF3N2O6/c1-29(30-9-6-5-7-10-30)52-41(56)53(23-8-24-58-4)28-45(57)20-17-39-43(45,3)19-16-38-42(2)18-15-32(54)26-44(42)21-22-46(38,39)34(27-44)40(55)37-14-13-36(59-37)33-25-31(47(49,50)51)11-12-35(33)48/h5-7,9-14,21-22,25,27,29,32,38-39,54,57H,8,15-20,23-24,26,28H2,1-4H3,(H,52,56)
• InChIKey: GXNHOEOBZSYOPT-UHFFFAOYSA-N
• XLogP: 10.20
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.40
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-methoxypropyl)-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-(3-methoxypropyl)-3-(1-phenylethyl)urea (CID 3345391) 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-(3-methoxypropyl)-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-(3-methoxypropyl)-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-(3-methoxypropyl)-3-(1-phenylethyl)urea is COCCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccc(-c6cc(C(F)(F)F)ccc6Cl)o3)CC(O)CCC5(C)C4CCC21C)C(=O)NC(C)c1ccccc1.

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-(3-methoxypropyl)-3-(1-phenylethyl)urea?

The InChIKey is GXNHOEOBZSYOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54ClF3N2O6/c1-29(30-9-6-5-7-10-30)52-41(56)53(23-8-24-58-4)28-45(57)20-17-39-43(45,3)19-16-38-42(2)18-15-32(54)26-44(42)21-22-46(38,39)34(27-44)40(55)37-14-13-36(59-37)33-25-31(47(49,50)51)11-12-35(33)48/h5-7,9-14,21-22,25,27,29,32,38-39,54,57H,8,15-20,23-24,26,28H2,1-4H3,(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]-1-(3-methoxypropyl)-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-(3-methoxypropyl)-3-(1-phenylethyl)urea has a molecular weight of 835.40 g/mol, XLogP of 10.20, 11 rotatable bonds, 3 hydrogen bond donors, and 6 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-(3-methoxypropyl)-3-(1-phenylethyl)urea is sourced from PubChem (CID 3345391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).