1-(1-adamantylmethyl)-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea

C53H60ClF3N2O6 — CID 3547296

About 1-(1-adamantylmethyl)-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea

1-(1-adamantylmethyl)-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea (PubChem CID 3547296) has the molecular formula C53H60ClF3N2O6 and a molecular weight of 913.52 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-(1-adamantylmethyl)-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea
• PubChem CID: 3547296
• Molecular Formula: C53H60ClF3N2O6
• Molecular Weight: 913.52 g/mol
• Exact Mass: 912.41
• IUPAC Name: 1-(1-adamantylmethyl)-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea
• SMILES: COc1ccc(NC(=O)N(CC23CC4CC(CC(C4)C2)C3)CC2(O)CCC3c4ccc(cc4C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)CC(O)CCC(C)=CCCC32C)cc1
• InChI: InChI=1S/C53H60ClF3N2O6/c1-32-5-4-19-50(2)44(18-20-52(50,63)31-59(49(62)58-38-9-12-40(64-3)13-10-38)30-51-27-34-21-35(28-51)23-36(22-34)29-51)41-14-7-33(24-39(60)11-6-32)25-42(41)48(61)47-17-16-46(65-47)43-26-37(53(55,56)57)8-15-45(43)54/h5,7-10,12-17,25-26,34-36,39,44,60,63H,4,6,11,18-24,27-31H2,1-3H3,(H,58,62)
• InChIKey: VCTNIVYDFNLTIR-UHFFFAOYSA-N
• XLogP: 12.65
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.52
LogP ≤ 5	12.65
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-(1-adamantylmethyl)-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea?

The IUPAC name of 1-(1-adamantylmethyl)-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea (CID 3547296) is 1-(1-adamantylmethyl)-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea.

What is the SMILES notation for 1-(1-adamantylmethyl)-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea?

The canonical SMILES for 1-(1-adamantylmethyl)-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)N(CC23CC4CC(CC(C4)C2)C3)CC2(O)CCC3c4ccc(cc4C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)CC(O)CCC(C)=CCCC32C)cc1.

What is the InChIKey of 1-(1-adamantylmethyl)-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea?

The InChIKey is VCTNIVYDFNLTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H60ClF3N2O6/c1-32-5-4-19-50(2)44(18-20-52(50,63)31-59(49(62)58-38-9-12-40(64-3)13-10-38)30-51-27-34-21-35(28-51)23-36(22-34)29-51)41-14-7-33(24-39(60)11-6-32)25-42(41)48(61)47-17-16-46(65-47)43-26-37(53(55,56)57)8-15-45(43)54/h5,7-10,12-17,25-26,34-36,39,44,60,63H,4,6,11,18-24,27-31H2,1-3H3,(H,58,62).

What are the key properties of 1-(1-adamantylmethyl)-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea?

1-(1-adamantylmethyl)-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea has a molecular weight of 913.52 g/mol, XLogP of 12.65, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantylmethyl)-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 3547296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).