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

C48H56ClFN2O6 — CID 5048666

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]-1-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)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]-1-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea (PubChem CID 5048666) has the molecular formula C48H56ClFN2O6 and a molecular weight of 811.44 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]-1-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)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]-1-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea
• PubChem CID: 5048666
• Molecular Formula: C48H56ClFN2O6
• Molecular Weight: 811.44 g/mol
• Exact Mass: 810.38
• 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]-1-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea
• SMILES: COc1ccc(CN(CC2(O)CCC3c4ccc(cc4C(=O)Cc4c(F)cccc4Cl)CC(O)CCC(C)=CCCC32C)C(=O)NC(C)c2ccccc2)c(OC)c1
• InChI: InChI=1S/C48H56ClFN2O6/c1-31-11-10-23-47(3)41(38-21-17-33(25-36(53)19-16-31)26-39(38)44(54)28-40-42(49)14-9-15-43(40)50)22-24-48(47,56)30-52(29-35-18-20-37(57-4)27-45(35)58-5)46(55)51-32(2)34-12-7-6-8-13-34/h6-9,11-15,17-18,20-21,26-27,32,36,41,53,56H,10,16,19,22-25,28-30H2,1-5H3,(H,51,55)
• InChIKey: SKLCPLTWJRSRLV-UHFFFAOYSA-N
• XLogP: 9.93
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.44
LogP ≤ 5	9.93
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]-1-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)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]-1-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea (CID 5048666) 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]-1-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)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]-1-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)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]-1-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea is COc1ccc(CN(CC2(O)CCC3c4ccc(cc4C(=O)Cc4c(F)cccc4Cl)CC(O)CCC(C)=CCCC32C)C(=O)NC(C)c2ccccc2)c(OC)c1.

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

The InChIKey is SKLCPLTWJRSRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56ClFN2O6/c1-31-11-10-23-47(3)41(38-21-17-33(25-36(53)19-16-31)26-39(38)44(54)28-40-42(49)14-9-15-43(40)50)22-24-48(47,56)30-52(29-35-18-20-37(57-4)27-45(35)58-5)46(55)51-32(2)34-12-7-6-8-13-34/h6-9,11-15,17-18,20-21,26-27,32,36,41,53,56H,10,16,19,22-25,28-30H2,1-5H3,(H,51,55).

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]-1-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)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]-1-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea has a molecular weight of 811.44 g/mol, XLogP of 9.93, 11 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]-1-[(2,4-dimethoxyphenyl)methyl]-3-(1-phenylethyl)urea is sourced from PubChem (CID 5048666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).