N-[[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]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide

C55H55ClF3NO7 — CID 5004302

About N-[[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]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide

N-[[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]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide (PubChem CID 5004302) has the molecular formula C55H55ClF3NO7 and a molecular weight of 934.49 g/mol. Its IUPAC name is N-[[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]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-[[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]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide
• PubChem CID: 5004302
• Molecular Formula: C55H55ClF3NO7
• Molecular Weight: 934.49 g/mol
• Exact Mass: 933.36
• IUPAC Name: N-[[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]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide
• SMILES: COc1ccc(CC(=O)N(Cc2cccc3ccccc23)CC2(O)CCC3c4ccc(cc4C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)CC(O)CCC(C)=CCCC32C)cc1OC
• InChI: InChI=1S/C55H55ClF3NO7/c1-34-9-8-25-53(2)45(42-19-15-35(27-40(61)18-14-34)28-43(42)52(63)49-23-22-47(67-49)44-31-39(55(57,58)59)17-20-46(44)56)24-26-54(53,64)33-60(32-38-12-7-11-37-10-5-6-13-41(37)38)51(62)30-36-16-21-48(65-3)50(29-36)66-4/h5-7,9-13,15-17,19-23,28-29,31,40,45,61,64H,8,14,18,24-27,30,32-33H2,1-4H3
• InChIKey: IANZKNDGWWMSLC-UHFFFAOYSA-N
• XLogP: 12.33
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.49
LogP ≤ 5	12.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide?

The IUPAC name of N-[[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]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide (CID 5004302) is N-[[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]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide?

The canonical SMILES for N-[[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]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide is COc1ccc(CC(=O)N(Cc2cccc3ccccc23)CC2(O)CCC3c4ccc(cc4C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)CC(O)CCC(C)=CCCC32C)cc1OC.

What is the InChIKey of N-[[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]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide?

The InChIKey is IANZKNDGWWMSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H55ClF3NO7/c1-34-9-8-25-53(2)45(42-19-15-35(27-40(61)18-14-34)28-43(42)52(63)49-23-22-47(67-49)44-31-39(55(57,58)59)17-20-46(44)56)24-26-54(53,64)33-60(32-38-12-7-11-37-10-5-6-13-41(37)38)51(62)30-36-16-21-48(65-3)50(29-36)66-4/h5-7,9-13,15-17,19-23,28-29,31,40,45,61,64H,8,14,18,24-27,30,32-33H2,1-4H3.

What are the key properties of N-[[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]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide?

N-[[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]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide has a molecular weight of 934.49 g/mol, XLogP of 12.33, 11 rotatable bonds, 2 hydrogen bond donors, and 7 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-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide is sourced from PubChem (CID 5004302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).