N-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide

C46H52F3NO7S — CID 4104756

About N-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide

N-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide (PubChem CID 4104756) has the molecular formula C46H52F3NO7S and a molecular weight of 819.98 g/mol. Its IUPAC name is N-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
• PubChem CID: 4104756
• Molecular Formula: C46H52F3NO7S
• Molecular Weight: 819.98 g/mol
• Exact Mass: 819.34
• IUPAC Name: N-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
• SMILES: COc1ccc(CC(=O)N(Cc2ccc(OC(F)(F)F)cc2)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccc(C)s4)CC(O)CCC6(C)C5CCC32C)cc1OC
• InChI: InChI=1S/C46H52F3NO7S/c1-28-6-13-36(58-28)40(53)33-25-43-20-21-45(33)37(41(43,2)17-14-31(51)24-43)15-18-42(3)38(45)16-19-44(42,54)27-50(26-29-7-10-32(11-8-29)57-46(47,48)49)39(52)23-30-9-12-34(55-4)35(22-30)56-5/h6-13,20-22,25,31,37-38,51,54H,14-19,23-24,26-27H2,1-5H3
• InChIKey: NVEBHSNHYMHUIZ-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 105.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.98
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide?

The IUPAC name of N-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide (CID 4104756) is N-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide.

What is the SMILES notation for N-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide?

The canonical SMILES for N-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide is COc1ccc(CC(=O)N(Cc2ccc(OC(F)(F)F)cc2)CC2(O)CCC3C45C=CC6(C=C4C(=O)c4ccc(C)s4)CC(O)CCC6(C)C5CCC32C)cc1OC.

What is the InChIKey of N-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide?

The InChIKey is NVEBHSNHYMHUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52F3NO7S/c1-28-6-13-36(58-28)40(53)33-25-43-20-21-45(33)37(41(43,2)17-14-31(51)24-43)15-18-42(3)38(45)16-19-44(42,54)27-50(26-29-7-10-32(11-8-29)57-46(47,48)49)39(52)23-30-9-12-34(55-4)35(22-30)56-5/h6-13,20-22,25,31,37-38,51,54H,14-19,23-24,26-27H2,1-5H3.

What are the key properties of N-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide?

N-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide has a molecular weight of 819.98 g/mol, XLogP of 9.02, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 4104756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).