N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-2-sulfonamide

C41H50F3NO6S2 — CID 4107555

About N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-2-sulfonamide

N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-2-sulfonamide (PubChem CID 4107555) has the molecular formula C41H50F3NO6S2 and a molecular weight of 773.98 g/mol. Its IUPAC name is N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-2-sulfonamide
• PubChem CID: 4107555
• Molecular Formula: C41H50F3NO6S2
• Molecular Weight: 773.98 g/mol
• Exact Mass: 773.30
• IUPAC Name: N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-2-sulfonamide
• SMILES: CC1=CCCC2(C)C(CCC2(O)CN(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2cccs2)c2ccc(cc2C(=O)C2CCCCC2)CC(O)CC1
• InChI: InChI=1S/C41H50F3NO6S2/c1-28-8-6-21-39(2)36(34-19-15-30(24-32(46)16-12-28)25-35(34)38(47)31-9-4-3-5-10-31)20-22-40(39,48)27-45(53(49,50)37-11-7-23-52-37)26-29-13-17-33(18-14-29)51-41(42,43)44/h7-8,11,13-15,17-19,23,25,31-32,36,46,48H,3-6,9-10,12,16,20-22,24,26-27H2,1-2H3
• InChIKey: MNXVLQMOVIUHAK-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.98
LogP ≤ 5	9.34
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-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-2-sulfonamide?

The IUPAC name of N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-2-sulfonamide (CID 4107555) is N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-2-sulfonamide.

What is the SMILES notation for N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-2-sulfonamide?

The canonical SMILES for N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-2-sulfonamide is CC1=CCCC2(C)C(CCC2(O)CN(Cc2ccc(OC(F)(F)F)cc2)S(=O)(=O)c2cccs2)c2ccc(cc2C(=O)C2CCCCC2)CC(O)CC1.

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

The InChIKey is MNXVLQMOVIUHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50F3NO6S2/c1-28-8-6-21-39(2)36(34-19-15-30(24-32(46)16-12-28)25-35(34)38(47)31-9-4-3-5-10-31)20-22-40(39,48)27-45(53(49,50)37-11-7-23-52-37)26-29-13-17-33(18-14-29)51-41(42,43)44/h7-8,11,13-15,17-19,23,25,31-32,36,46,48H,3-6,9-10,12,16,20-22,24,26-27H2,1-2H3.

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

N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-2-sulfonamide has a molecular weight of 773.98 g/mol, XLogP of 9.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 4107555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).