N-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide

C46H52F3NO7S — CID 4091412

About N-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide

N-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide (PubChem CID 4091412) 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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
• PubChem CID: 4091412
• 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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
• SMILES: COc1ccc(CC(=O)N(Cc2ccc(OC(F)(F)F)cc2)CC2(O)CCC3c4ccc(cc4C(=O)c4ccc(C)s4)CC(O)CCC(C)=CCCC32C)cc1OC
• InChI: InChI=1S/C46H52F3NO7S/c1-29-7-6-21-44(3)38(36-17-12-32(23-34(51)14-8-29)24-37(36)43(53)41-19-9-30(2)58-41)20-22-45(44,54)28-50(27-31-10-15-35(16-11-31)57-46(47,48)49)42(52)26-33-13-18-39(55-4)40(25-33)56-5/h7,9-13,15-19,24-25,34,38,51,54H,6,8,14,20-23,26-28H2,1-5H3
• InChIKey: CKHMZJKKMQJHDD-UHFFFAOYSA-N
• XLogP: 9.51
• 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	9.51
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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide (CID 4091412) is N-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide is COc1ccc(CC(=O)N(Cc2ccc(OC(F)(F)F)cc2)CC2(O)CCC3c4ccc(cc4C(=O)c4ccc(C)s4)CC(O)CCC(C)=CCCC32C)cc1OC.

What is the InChIKey of N-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide?

The InChIKey is CKHMZJKKMQJHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52F3NO7S/c1-29-7-6-21-44(3)38(36-17-12-32(23-34(51)14-8-29)24-37(36)43(53)41-19-9-30(2)58-41)20-22-45(44,54)28-50(27-31-10-15-35(16-11-31)57-46(47,48)49)42(52)26-33-13-18-39(55-4)40(25-33)56-5/h7,9-13,15-19,24-25,34,38,51,54H,6,8,14,20-23,26-28H2,1-5H3.

What are the key properties of N-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide?

N-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide has a molecular weight of 819.98 g/mol, XLogP of 9.51, 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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 4091412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).