1-(1-adamantylmethyl)-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)urea

C53H60ClF3N2O6 — CID 3500167

About 1-(1-adamantylmethyl)-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)urea (PubChem CID 3500167) 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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)urea
• PubChem CID: 3500167
• 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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)urea
• SMILES: COc1ccc(NC(=O)N(CC23CC4CC(CC(C4)C2)C3)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccc(-c7cc(C(F)(F)F)ccc7Cl)o4)CC(O)CCC6(C)C5CCC32C)cc1
• InChI: InChI=1S/C53H60ClF3N2O6/c1-47-15-12-36(60)27-50(47)18-19-52(39(28-50)45(61)42-11-10-41(65-42)38-23-34(53(55,56)57)4-9-40(38)54)43(47)13-16-48(2)44(52)14-17-51(48,63)30-59(46(62)58-35-5-7-37(64-3)8-6-35)29-49-24-31-20-32(25-49)22-33(21-31)26-49/h4-11,18-19,23,28,31-33,36,43-44,60,63H,12-17,20-22,24-27,29-30H2,1-3H3,(H,58,62)
• InChIKey: MSBREQIGXCXOEN-UHFFFAOYSA-N
• XLogP: 12.15
• 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	12.15
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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)urea (CID 3500167) is 1-(1-adamantylmethyl)-1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)N(CC23CC4CC(CC(C4)C2)C3)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccc(-c7cc(C(F)(F)F)ccc7Cl)o4)CC(O)CCC6(C)C5CCC32C)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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)urea?

The InChIKey is MSBREQIGXCXOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H60ClF3N2O6/c1-47-15-12-36(60)27-50(47)18-19-52(39(28-50)45(61)42-11-10-41(65-42)38-23-34(53(55,56)57)4-9-40(38)54)43(47)13-16-48(2)44(52)14-17-51(48,63)30-59(46(62)58-35-5-7-37(64-3)8-6-35)29-49-24-31-20-32(25-49)22-33(21-31)26-49/h4-11,18-19,23,28,31-33,36,43-44,60,63H,12-17,20-22,24-27,29-30H2,1-3H3,(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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)urea has a molecular weight of 913.52 g/mol, XLogP of 12.15, 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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 3500167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).