1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea

C43H52ClFN2O6 — CID 4051978

About 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea

1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea (PubChem CID 4051978) has the molecular formula C43H52ClFN2O6 and a molecular weight of 747.35 g/mol. Its IUPAC name is 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea
• PubChem CID: 4051978
• Molecular Formula: C43H52ClFN2O6
• Molecular Weight: 747.35 g/mol
• Exact Mass: 746.35
• IUPAC Name: 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea
• SMILES: COc1ccc(NC(=O)N(CC2CCCO2)CC2(O)CCC3c4ccc(cc4C(=O)Cc4c(F)cccc4Cl)CC(O)CCC(C)=CCCC32C)cc1
• InChI: InChI=1S/C43H52ClFN2O6/c1-28-7-5-20-42(2)37(34-18-12-29(23-31(48)15-11-28)24-35(34)40(49)25-36-38(44)9-4-10-39(36)45)19-21-43(42,51)27-47(26-33-8-6-22-53-33)41(50)46-30-13-16-32(52-3)17-14-30/h4,7,9-10,12-14,16-18,24,31,33,37,48,51H,5-6,8,11,15,19-23,25-27H2,1-3H3,(H,46,50)
• InChIKey: RCUINNPTINACPY-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.35
LogP ≤ 5	8.66
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-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea?

The IUPAC name of 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea (CID 4051978) is 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea.

What is the SMILES notation for 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea?

The canonical SMILES for 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea is COc1ccc(NC(=O)N(CC2CCCO2)CC2(O)CCC3c4ccc(cc4C(=O)Cc4c(F)cccc4Cl)CC(O)CCC(C)=CCCC32C)cc1.

What is the InChIKey of 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea?

The InChIKey is RCUINNPTINACPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52ClFN2O6/c1-28-7-5-20-42(2)37(34-18-12-29(23-31(48)15-11-28)24-35(34)40(49)25-36-38(44)9-4-10-39(36)45)19-21-43(42,51)27-47(26-33-8-6-22-53-33)41(50)46-30-13-16-32(52-3)17-14-30/h4,7,9-10,12-14,16-18,24,31,33,37,48,51H,5-6,8,11,15,19-23,25-27H2,1-3H3,(H,46,50).

What are the key properties of 1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea?

1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea has a molecular weight of 747.35 g/mol, XLogP of 8.66, 9 rotatable bonds, 3 hydrogen bond donors, and 6 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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 4051978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).