N-[[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]-2-(3,4-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]acetamide

C53H57ClF3NO9 — CID 5167820

About N-[[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]-2-(3,4-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]acetamide

N-[[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]-2-(3,4-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]acetamide (PubChem CID 5167820) has the molecular formula C53H57ClF3NO9 and a molecular weight of 944.48 g/mol. Its IUPAC name is N-[[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]-2-(3,4-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: N-[[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]-2-(3,4-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]acetamide
• PubChem CID: 5167820
• Molecular Formula: C53H57ClF3NO9
• Molecular Weight: 944.48 g/mol
• Exact Mass: 943.37
• IUPAC Name: N-[[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]-2-(3,4-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]acetamide
• SMILES: COc1ccc(CN(CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccc(-c7cc(C(F)(F)F)ccc7Cl)o4)CC(O)CCC6(C)C5CCC32C)C(=O)Cc2ccc(OC)c(OC)c2)c(OC)c1
• InChI: InChI=1S/C53H57ClF3NO9/c1-48-18-15-34(59)27-50(48)21-22-52(37(28-50)47(61)41-14-13-39(67-41)36-25-33(53(55,56)57)9-11-38(36)54)44(48)16-19-49(2)45(52)17-20-51(49,62)30-58(29-32-8-10-35(63-3)26-42(32)65-5)46(60)24-31-7-12-40(64-4)43(23-31)66-6/h7-14,21-23,25-26,28,34,44-45,59,62H,15-20,24,27,29-30H2,1-6H3
• InChIKey: YUDUUCNXLAOICG-UHFFFAOYSA-N
• XLogP: 10.70
• TPSA: 127.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.48
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[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]-2-(3,4-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]acetamide?

The IUPAC name of N-[[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]-2-(3,4-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]acetamide (CID 5167820) is N-[[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]-2-(3,4-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]acetamide.

What is the SMILES notation for N-[[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]-2-(3,4-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]acetamide?

The canonical SMILES for N-[[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]-2-(3,4-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]acetamide is COc1ccc(CN(CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccc(-c7cc(C(F)(F)F)ccc7Cl)o4)CC(O)CCC6(C)C5CCC32C)C(=O)Cc2ccc(OC)c(OC)c2)c(OC)c1.

What is the InChIKey of N-[[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]-2-(3,4-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]acetamide?

The InChIKey is YUDUUCNXLAOICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H57ClF3NO9/c1-48-18-15-34(59)27-50(48)21-22-52(37(28-50)47(61)41-14-13-39(67-41)36-25-33(53(55,56)57)9-11-38(36)54)44(48)16-19-49(2)45(52)17-20-51(49,62)30-58(29-32-8-10-35(63-3)26-42(32)65-5)46(60)24-31-7-12-40(64-4)43(23-31)66-6/h7-14,21-23,25-26,28,34,44-45,59,62H,15-20,24,27,29-30H2,1-6H3.

What are the key properties of N-[[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]-2-(3,4-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]acetamide?

N-[[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]-2-(3,4-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]acetamide has a molecular weight of 944.48 g/mol, XLogP of 10.70, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[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]-2-(3,4-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 5167820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).