1-benzyl-1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenylurea

C44H48ClFN2O4 — CID 3505598

About 1-benzyl-1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenylurea

1-benzyl-1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenylurea (PubChem CID 3505598) has the molecular formula C44H48ClFN2O4 and a molecular weight of 723.33 g/mol. Its IUPAC name is 1-benzyl-1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-benzyl-1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenylurea
• PubChem CID: 3505598
• Molecular Formula: C44H48ClFN2O4
• Molecular Weight: 723.33 g/mol
• Exact Mass: 722.33
• IUPAC Name: 1-benzyl-1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenylurea
• SMILES: CC12CCC(O)CC13C=CC1(C(C(=O)Cc4c(F)cccc4Cl)=C3)C2CCC2(C)C1CCC2(O)CN(Cc1ccccc1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C44H48ClFN2O4/c1-40-19-16-31(49)25-42(40)22-23-44(33(26-42)36(50)24-32-34(45)14-9-15-35(32)46)37(40)17-20-41(2)38(44)18-21-43(41,52)28-48(27-29-10-5-3-6-11-29)39(51)47-30-12-7-4-8-13-30/h3-15,22-23,26,31,37-38,49,52H,16-21,24-25,27-28H2,1-2H3,(H,47,51)
• InChIKey: BNIOFIQALMFLMJ-UHFFFAOYSA-N
• XLogP: 8.92
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.33
LogP ≤ 5	8.92
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-benzyl-1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenylurea?

The IUPAC name of 1-benzyl-1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenylurea (CID 3505598) is 1-benzyl-1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenylurea.

What is the SMILES notation for 1-benzyl-1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenylurea?

The canonical SMILES for 1-benzyl-1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenylurea is CC12CCC(O)CC13C=CC1(C(C(=O)Cc4c(F)cccc4Cl)=C3)C2CCC2(C)C1CCC2(O)CN(Cc1ccccc1)C(=O)Nc1ccccc1.

What is the InChIKey of 1-benzyl-1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenylurea?

The InChIKey is BNIOFIQALMFLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48ClFN2O4/c1-40-19-16-31(49)25-42(40)22-23-44(33(26-42)36(50)24-32-34(45)14-9-15-35(32)46)37(40)17-20-41(2)38(44)18-21-43(41,52)28-48(27-29-10-5-3-6-11-29)39(51)47-30-12-7-4-8-13-30/h3-15,22-23,26,31,37-38,49,52H,16-21,24-25,27-28H2,1-2H3,(H,47,51).

What are the key properties of 1-benzyl-1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenylurea?

1-benzyl-1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenylurea has a molecular weight of 723.33 g/mol, XLogP of 8.92, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenylurea is sourced from PubChem (CID 3505598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).