N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide

C37H44F3NO5S2 — CID 4112088

About N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide

N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide (PubChem CID 4112088) has the molecular formula C37H44F3NO5S2 and a molecular weight of 703.89 g/mol. Its IUPAC name is N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide.

Molecular Properties

• Compound Name: N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide
• PubChem CID: 4112088
• Molecular Formula: C37H44F3NO5S2
• Molecular Weight: 703.89 g/mol
• Exact Mass: 703.26
• IUPAC Name: N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide
• SMILES: CC1=CCCC2(C)C(CCC2(O)CN(CCc2cccs2)S(C)(=O)=O)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)CC(O)CC1
• InChI: InChI=1S/C37H44F3NO5S2/c1-25-7-5-17-35(2)33(15-18-36(35,44)24-41(48(3,45)46)19-16-30-10-6-20-47-30)31-14-12-26(21-29(42)13-11-25)22-32(31)34(43)27-8-4-9-28(23-27)37(38,39)40/h4,6-10,12,14,20,22-23,29,33,42,44H,5,11,13,15-19,21,24H2,1-3H3
• InChIKey: UUHZIBCDEGRUTL-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 94.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.89
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide?

The IUPAC name of N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide (CID 4112088) is N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide.

What is the SMILES notation for N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide?

The canonical SMILES for N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide is CC1=CCCC2(C)C(CCC2(O)CN(CCc2cccs2)S(C)(=O)=O)c2ccc(cc2C(=O)c2cccc(C(F)(F)F)c2)CC(O)CC1.

What is the InChIKey of N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide?

The InChIKey is UUHZIBCDEGRUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44F3NO5S2/c1-25-7-5-17-35(2)33(15-18-36(35,44)24-41(48(3,45)46)19-16-30-10-6-20-47-30)31-14-12-26(21-29(42)13-11-25)22-32(31)34(43)27-8-4-9-28(23-27)37(38,39)40/h4,6-10,12,14,20,22-23,29,33,42,44H,5,11,13,15-19,21,24H2,1-3H3.

What are the key properties of N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide?

N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide has a molecular weight of 703.89 g/mol, XLogP of 7.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide is sourced from PubChem (CID 4112088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).