1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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

C48H55F3N2O6 — CID 3537038

About 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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 3537038) has the molecular formula C48H55F3N2O6 and a molecular weight of 812.97 g/mol. Its IUPAC name is 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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: 3537038
• Molecular Formula: C48H55F3N2O6
• Molecular Weight: 812.97 g/mol
• Exact Mass: 812.40
• IUPAC Name: 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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)c4cccc(C(F)(F)F)c4)CC(O)CCC6(C)C5CCC32C)C(=O)NC(C)c2ccccc2)c(OC)c1
• InChI: InChI=1S/C48H55F3N2O6/c1-30(31-10-7-6-8-11-31)52-42(56)53(28-33-14-15-36(58-4)25-38(33)59-5)29-46(57)21-18-40-44(46,3)20-17-39-43(2)19-16-35(54)26-45(43)22-23-47(39,40)37(27-45)41(55)32-12-9-13-34(24-32)48(49,50)51/h6-15,22-25,27,30,35,39-40,54,57H,16-21,26,28-29H2,1-5H3,(H,52,56)
• InChIKey: PXODPLCKSOXEIY-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.97
LogP ≤ 5	9.47
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-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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 3537038) is 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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)c4cccc(C(F)(F)F)c4)CC(O)CCC6(C)C5CCC32C)C(=O)NC(C)c2ccccc2)c(OC)c1.

What is the InChIKey of 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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 PXODPLCKSOXEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55F3N2O6/c1-30(31-10-7-6-8-11-31)52-42(56)53(28-33-14-15-36(58-4)25-38(33)59-5)29-46(57)21-18-40-44(46,3)20-17-39-43(2)19-16-35(54)26-45(43)22-23-47(39,40)37(27-45)41(55)32-12-9-13-34(24-32)48(49,50)51/h6-15,22-25,27,30,35,39-40,54,57H,16-21,26,28-29H2,1-5H3,(H,52,56).

What are the key properties of 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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 812.97 g/mol, XLogP of 9.47, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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 3537038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).