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]-3-phenyl-1-(2-thiophen-2-ylethyl)urea

C43H47F3N2O4S — CID 4294415

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]-3-phenyl-1-(2-thiophen-2-ylethyl)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]-3-phenyl-1-(2-thiophen-2-ylethyl)urea (PubChem CID 4294415) has the molecular formula C43H47F3N2O4S and a molecular weight of 744.92 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]-3-phenyl-1-(2-thiophen-2-ylethyl)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]-3-phenyl-1-(2-thiophen-2-ylethyl)urea
• PubChem CID: 4294415
• Molecular Formula: C43H47F3N2O4S
• Molecular Weight: 744.92 g/mol
• Exact Mass: 744.32
• 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]-3-phenyl-1-(2-thiophen-2-ylethyl)urea
• SMILES: CC12CCC(O)CC13C=CC1(C(C(=O)c4cccc(C(F)(F)F)c4)=C3)C2CCC2(C)C1CCC2(O)CN(CCc1cccs1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C43H47F3N2O4S/c1-38-17-13-31(49)25-40(38)20-21-42(33(26-40)36(50)28-8-6-9-29(24-28)43(44,45)46)34(38)14-18-39(2)35(42)15-19-41(39,52)27-48(22-16-32-12-7-23-53-32)37(51)47-30-10-4-3-5-11-30/h3-12,20-21,23-24,26,31,34-35,49,52H,13-19,22,25,27H2,1-2H3,(H,47,51)
• InChIKey: NNNJJYXNRQPKPG-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.92
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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]-3-phenyl-1-(2-thiophen-2-ylethyl)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]-3-phenyl-1-(2-thiophen-2-ylethyl)urea (CID 4294415) 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]-3-phenyl-1-(2-thiophen-2-ylethyl)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]-3-phenyl-1-(2-thiophen-2-ylethyl)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]-3-phenyl-1-(2-thiophen-2-ylethyl)urea is CC12CCC(O)CC13C=CC1(C(C(=O)c4cccc(C(F)(F)F)c4)=C3)C2CCC2(C)C1CCC2(O)CN(CCc1cccs1)C(=O)Nc1ccccc1.

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]-3-phenyl-1-(2-thiophen-2-ylethyl)urea?

The InChIKey is NNNJJYXNRQPKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47F3N2O4S/c1-38-17-13-31(49)25-40(38)20-21-42(33(26-40)36(50)28-8-6-9-29(24-28)43(44,45)46)34(38)14-18-39(2)35(42)15-19-41(39,52)27-48(22-16-32-12-7-23-53-32)37(51)47-30-10-4-3-5-11-30/h3-12,20-21,23-24,26,31,34-35,49,52H,13-19,22,25,27H2,1-2H3,(H,47,51).

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]-3-phenyl-1-(2-thiophen-2-ylethyl)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]-3-phenyl-1-(2-thiophen-2-ylethyl)urea has a molecular weight of 744.92 g/mol, XLogP of 9.32, 8 rotatable bonds, 3 hydrogen bond donors, and 5 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]-3-phenyl-1-(2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 4294415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).