N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide

C38H45F2NO6S2 — CID 4089239

About N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide

N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide (PubChem CID 4089239) has the molecular formula C38H45F2NO6S2 and a molecular weight of 713.91 g/mol. Its IUPAC name is N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide
• PubChem CID: 4089239
• Molecular Formula: C38H45F2NO6S2
• Molecular Weight: 713.91 g/mol
• Exact Mass: 713.27
• IUPAC Name: N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide
• SMILES: CC1=CCCC2(C)C(CCC2(O)CN(CC2CCCO2)S(=O)(=O)c2cccs2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1
• InChI: InChI=1S/C38H45F2NO6S2/c1-25-6-3-16-37(2)32(15-17-38(37,44)24-41(23-29-7-4-18-47-29)49(45,46)35-8-5-19-48-35)30-13-10-26(20-28(42)12-9-25)21-31(30)36(43)27-11-14-33(39)34(40)22-27/h5-6,8,10-11,13-14,19,21-22,28-29,32,42,44H,3-4,7,9,12,15-18,20,23-24H2,1-2H3
• InChIKey: SAJWTWZKCFNXTB-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.91
LogP ≤ 5	7.17
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-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide?

The IUPAC name of N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide (CID 4089239) is N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide.

What is the SMILES notation for N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide?

The canonical SMILES for N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide is CC1=CCCC2(C)C(CCC2(O)CN(CC2CCCO2)S(=O)(=O)c2cccs2)c2ccc(cc2C(=O)c2ccc(F)c(F)c2)CC(O)CC1.

What is the InChIKey of N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide?

The InChIKey is SAJWTWZKCFNXTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45F2NO6S2/c1-25-6-3-16-37(2)32(15-17-38(37,44)24-41(23-29-7-4-18-47-29)49(45,46)35-8-5-19-48-35)30-13-10-26(20-28(42)12-9-25)21-31(30)36(43)27-11-14-33(39)34(40)22-27/h5-6,8,10-11,13-14,19,21-22,28-29,32,42,44H,3-4,7,9,12,15-18,20,23-24H2,1-2H3.

What are the key properties of N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide?

N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide has a molecular weight of 713.91 g/mol, XLogP of 7.17, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide is sourced from PubChem (CID 4089239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).