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-propan-2-yl-1-propylurea

C37H49F3N2O4 — CID 3423700

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-propan-2-yl-1-propylurea

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-propan-2-yl-1-propylurea (PubChem CID 3423700) has the molecular formula C37H49F3N2O4 and a molecular weight of 642.80 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-propan-2-yl-1-propylurea.

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-propan-2-yl-1-propylurea
• PubChem CID: 3423700
• Molecular Formula: C37H49F3N2O4
• Molecular Weight: 642.80 g/mol
• Exact Mass: 642.36
• 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-propan-2-yl-1-propylurea
• SMILES: CCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)c3cccc(C(F)(F)F)c3)CC(O)CCC5(C)C4CCC21C)C(=O)NC(C)C
• InChI: InChI=1S/C37H49F3N2O4/c1-6-18-42(31(45)41-23(2)3)22-35(46)15-12-29-33(35,5)14-11-28-32(4)13-10-26(43)20-34(32)16-17-36(28,29)27(21-34)30(44)24-8-7-9-25(19-24)37(38,39)40/h7-9,16-17,19,21,23,26,28-29,43,46H,6,10-15,18,20,22H2,1-5H3,(H,41,45)
• InChIKey: ZZMDCAHYFOBVJR-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.80
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-propan-2-yl-1-propylurea?

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-propan-2-yl-1-propylurea (CID 3423700) 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-propan-2-yl-1-propylurea.

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-propan-2-yl-1-propylurea?

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-propan-2-yl-1-propylurea is CCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)c3cccc(C(F)(F)F)c3)CC(O)CCC5(C)C4CCC21C)C(=O)NC(C)C.

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-propan-2-yl-1-propylurea?

The InChIKey is ZZMDCAHYFOBVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49F3N2O4/c1-6-18-42(31(45)41-23(2)3)22-35(46)15-12-29-33(35,5)14-11-28-32(4)13-10-26(43)20-34(32)16-17-36(28,29)27(21-34)30(44)24-8-7-9-25(19-24)37(38,39)40/h7-9,16-17,19,21,23,26,28-29,43,46H,6,10-15,18,20,22H2,1-5H3,(H,41,45).

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-propan-2-yl-1-propylurea?

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-propan-2-yl-1-propylurea has a molecular weight of 642.80 g/mol, XLogP of 7.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 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-propan-2-yl-1-propylurea is sourced from PubChem (CID 3423700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).