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]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea

C47H54ClFN2O7 — CID 4293106

About 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]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea

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]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea (PubChem CID 4293106) has the molecular formula C47H54ClFN2O7 and a molecular weight of 813.41 g/mol. Its IUPAC name is 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]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 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]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea
• PubChem CID: 4293106
• Molecular Formula: C47H54ClFN2O7
• Molecular Weight: 813.41 g/mol
• Exact Mass: 812.36
• IUPAC Name: 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]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea
• SMILES: COc1ccc(NC(=O)N(Cc2ccc(OC)cc2OC)CC2(O)CCC3C45C=CC6(C=C4C(=O)Cc4c(F)cccc4Cl)CC(O)CCC6(C)C5CCC32C)cc1
• InChI: InChI=1S/C47H54ClFN2O7/c1-43-18-15-31(52)25-45(43)21-22-47(35(26-45)38(53)24-34-36(48)7-6-8-37(34)49)40(43)16-19-44(2)41(47)17-20-46(44,55)28-51(27-29-9-12-33(57-4)23-39(29)58-5)42(54)50-30-10-13-32(56-3)14-11-30/h6-14,21-23,26,31,40-41,52,55H,15-20,24-25,27-28H2,1-5H3,(H,50,54)
• InChIKey: XNUQFZXRQOYSGA-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 117.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.41
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea?

The IUPAC name of 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]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea (CID 4293106) is 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]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea.

What is the SMILES notation for 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]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea?

The canonical SMILES for 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]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)N(Cc2ccc(OC)cc2OC)CC2(O)CCC3C45C=CC6(C=C4C(=O)Cc4c(F)cccc4Cl)CC(O)CCC6(C)C5CCC32C)cc1.

What is the InChIKey of 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]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea?

The InChIKey is XNUQFZXRQOYSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54ClFN2O7/c1-43-18-15-31(52)25-45(43)21-22-47(35(26-45)38(53)24-34-36(48)7-6-8-37(34)49)40(43)16-19-44(2)41(47)17-20-46(44,55)28-51(27-29-9-12-33(57-4)23-39(29)58-5)42(54)50-30-10-13-32(56-3)14-11-30/h6-14,21-23,26,31,40-41,52,55H,15-20,24-25,27-28H2,1-5H3,(H,50,54).

What are the key properties of 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]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea?

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]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea has a molecular weight of 813.41 g/mol, XLogP of 8.94, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 4293106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).