N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-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

About N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-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-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-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 4056499) has the molecular formula C42H46F3NO7S2 and a molecular weight of 797.96 g/mol. Its IUPAC name is N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-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-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-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	4056499
Molecular Formula	C42H46F3NO7S2
Molecular Weight	797.96 g/mol
Exact Mass	797.27
IUPAC Name	N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-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	COc1ccc(C(=O)c2cc3ccc2C2CCC(O)(CN(Cc4ccc(OC(F)(F)F)cc4)S(=O)(=O)c4cccs4)C2(C)CCC=C(C)CCC(O)C3)cc1
InChI	InChI=1S/C42H46F3NO7S2/c1-28-6-4-21-40(2)37(35-19-11-30(24-32(47)14-8-28)25-36(35)39(48)31-12-17-33(52-3)18-13-31)20-22-41(40,49)27-46(55(50,51)38-7-5-23-54-38)26-29-9-15-34(16-10-29)53-42(43,44)45/h5-7,9-13,15-19,23,25,32,37,47,49H,4,8,14,20-22,24,26-27H2,1-3H3
InChIKey	KLDLDZJDBCMJDA-UHFFFAOYSA-N
XLogP	8.82
TPSA	113.37 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	55
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.96
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-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-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-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 4056499) is N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-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-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-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-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-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 COc1ccc(C(=O)c2cc3ccc2C2CCC(O)(CN(Cc4ccc(OC(F)(F)F)cc4)S(=O)(=O)c4cccs4)C2(C)CCC=C(C)CCC(O)C3)cc1.

What is the InChIKey of N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-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 KLDLDZJDBCMJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46F3NO7S2/c1-28-6-4-21-40(2)37(35-19-11-30(24-32(47)14-8-28)25-36(35)39(48)31-12-17-33(52-3)18-13-31)20-22-41(40,49)27-46(55(50,51)38-7-5-23-54-38)26-29-9-15-34(16-10-29)53-42(43,44)45/h5-7,9-13,15-19,23,25,32,37,47,49H,4,8,14,20-22,24,26-27H2,1-3H3.

What are the key properties of N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-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-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-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 797.96 g/mol, XLogP of 8.82, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-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 4056499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).