N-[[(2S,5S,6S,13S)-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-(3-methoxypropyl)thiophene-2-sulfonamide

C37H45F2NO6S2 — CID 6727419

About N-[[(2S,5S,6S,13S)-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-(3-methoxypropyl)thiophene-2-sulfonamide

N-[[(2S,5S,6S,13S)-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-(3-methoxypropyl)thiophene-2-sulfonamide (PubChem CID 6727419) has the molecular formula C37H45F2NO6S2 and a molecular weight of 701.90 g/mol. Its IUPAC name is N-[[(2S,5S,6S,13S)-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-(3-methoxypropyl)thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[[(2S,5S,6S,13S)-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-(3-methoxypropyl)thiophene-2-sulfonamide
• PubChem CID: 6727419
• Molecular Formula: C37H45F2NO6S2
• Molecular Weight: 701.90 g/mol
• Exact Mass: 701.27
• IUPAC Name: N-[[(2S,5S,6S,13S)-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-(3-methoxypropyl)thiophene-2-sulfonamide
• SMILES: COCCCN(C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)c3ccc(F)c(F)c3)C[C@@H](O)CCC(C)=CCC[C@@]21C)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C37H45F2NO6S2/c1-25-7-4-16-36(2)31(15-17-37(36,43)24-40(18-6-19-46-3)48(44,45)34-8-5-20-47-34)29-13-10-26(21-28(41)12-9-25)22-30(29)35(42)27-11-14-32(38)33(39)23-27/h5,7-8,10-11,13-14,20,22-23,28,31,41,43H,4,6,9,12,15-19,21,24H2,1-3H3/t28-,31-,36-,37+/m0/s1
• InChIKey: YTVMEKVHBYHNTN-ZFLFPPOXSA-N
• XLogP: 7.02
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.90
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,5S,6S,13S)-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-(3-methoxypropyl)thiophene-2-sulfonamide?

The IUPAC name of N-[[(2S,5S,6S,13S)-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-(3-methoxypropyl)thiophene-2-sulfonamide (CID 6727419) is N-[[(2S,5S,6S,13S)-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-(3-methoxypropyl)thiophene-2-sulfonamide.

What is the SMILES notation for N-[[(2S,5S,6S,13S)-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-(3-methoxypropyl)thiophene-2-sulfonamide?

The canonical SMILES for N-[[(2S,5S,6S,13S)-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-(3-methoxypropyl)thiophene-2-sulfonamide is COCCCN(C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)c3ccc(F)c(F)c3)C[C@@H](O)CCC(C)=CCC[C@@]21C)S(=O)(=O)c1cccs1.

What is the InChIKey of N-[[(2S,5S,6S,13S)-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-(3-methoxypropyl)thiophene-2-sulfonamide?

The InChIKey is YTVMEKVHBYHNTN-ZFLFPPOXSA-N. The full InChI is InChI=1S/C37H45F2NO6S2/c1-25-7-4-16-36(2)31(15-17-37(36,43)24-40(18-6-19-46-3)48(44,45)34-8-5-20-47-34)29-13-10-26(21-28(41)12-9-25)22-30(29)35(42)27-11-14-32(38)33(39)23-27/h5,7-8,10-11,13-14,20,22-23,28,31,41,43H,4,6,9,12,15-19,21,24H2,1-3H3/t28-,31-,36-,37+/m0/s1.

What are the key properties of N-[[(2S,5S,6S,13S)-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-(3-methoxypropyl)thiophene-2-sulfonamide?

N-[[(2S,5S,6S,13S)-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-(3-methoxypropyl)thiophene-2-sulfonamide has a molecular weight of 701.90 g/mol, XLogP of 7.02, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,5S,6S,13S)-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-(3-methoxypropyl)thiophene-2-sulfonamide is sourced from PubChem (CID 6727419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).