N-[(17-benzoyl-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

C37H47NO6S2 — CID 5078652

About N-[(17-benzoyl-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-[(17-benzoyl-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 5078652) has the molecular formula C37H47NO6S2 and a molecular weight of 665.92 g/mol. Its IUPAC name is N-[(17-benzoyl-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-[(17-benzoyl-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: 5078652
• Molecular Formula: C37H47NO6S2
• Molecular Weight: 665.92 g/mol
• Exact Mass: 665.28
• IUPAC Name: N-[(17-benzoyl-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(CC1(O)CCC2c3ccc(cc3C(=O)c3ccccc3)CC(O)CCC(C)=CCCC21C)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C37H47NO6S2/c1-27-10-7-19-36(2)33(18-20-37(36,41)26-38(21-9-22-44-3)46(42,43)34-13-8-23-45-34)31-17-15-28(24-30(39)16-14-27)25-32(31)35(40)29-11-5-4-6-12-29/h4-6,8,10-13,15,17,23,25,30,33,39,41H,7,9,14,16,18-22,24,26H2,1-3H3
• InChIKey: JIQOGDKLVDIDRQ-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.92
LogP ≤ 5	6.74
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-[(17-benzoyl-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-[(17-benzoyl-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 5078652) is N-[(17-benzoyl-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-[(17-benzoyl-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-[(17-benzoyl-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(CC1(O)CCC2c3ccc(cc3C(=O)c3ccccc3)CC(O)CCC(C)=CCCC21C)S(=O)(=O)c1cccs1.

What is the InChIKey of N-[(17-benzoyl-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 JIQOGDKLVDIDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47NO6S2/c1-27-10-7-19-36(2)33(18-20-37(36,41)26-38(21-9-22-44-3)46(42,43)34-13-8-23-45-34)31-17-15-28(24-30(39)16-14-27)25-32(31)35(40)29-11-5-4-6-12-29/h4-6,8,10-13,15,17,23,25,30,33,39,41H,7,9,14,16,18-22,24,26H2,1-3H3.

What are the key properties of N-[(17-benzoyl-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-[(17-benzoyl-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 665.92 g/mol, XLogP of 6.74, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(17-benzoyl-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 5078652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).