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-(2-thiophen-2-ylethyl)methanesulfonamide

C36H45NO5S2 — CID 5128665

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-(2-thiophen-2-ylethyl)methanesulfonamide

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-(2-thiophen-2-ylethyl)methanesulfonamide (PubChem CID 5128665) has the molecular formula C36H45NO5S2 and a molecular weight of 635.89 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-(2-thiophen-2-ylethyl)methanesulfonamide.

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-(2-thiophen-2-ylethyl)methanesulfonamide
• PubChem CID: 5128665
• Molecular Formula: C36H45NO5S2
• Molecular Weight: 635.89 g/mol
• Exact Mass: 635.27
• 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-(2-thiophen-2-ylethyl)methanesulfonamide
• SMILES: CC1=CCCC2(C)C(CCC2(O)CN(CCc2cccs2)S(C)(=O)=O)c2ccc(cc2C(=O)c2ccccc2)CC(O)CC1
• InChI: InChI=1S/C36H45NO5S2/c1-26-9-7-19-35(2)33(17-20-36(35,40)25-37(44(3,41)42)21-18-30-12-8-22-43-30)31-16-14-27(23-29(38)15-13-26)24-32(31)34(39)28-10-5-4-6-11-28/h4-6,8-12,14,16,22,24,29,33,38,40H,7,13,15,17-21,23,25H2,1-3H3
• InChIKey: UOFRAOWJRQFIGL-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 94.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.89
LogP ≤ 5	6.52
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-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-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-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-N-(2-thiophen-2-ylethyl)methanesulfonamide (CID 5128665) 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-(2-thiophen-2-ylethyl)methanesulfonamide.

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-(2-thiophen-2-ylethyl)methanesulfonamide?

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-(2-thiophen-2-ylethyl)methanesulfonamide is CC1=CCCC2(C)C(CCC2(O)CN(CCc2cccs2)S(C)(=O)=O)c2ccc(cc2C(=O)c2ccccc2)CC(O)CC1.

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-(2-thiophen-2-ylethyl)methanesulfonamide?

The InChIKey is UOFRAOWJRQFIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45NO5S2/c1-26-9-7-19-35(2)33(17-20-36(35,40)25-37(44(3,41)42)21-18-30-12-8-22-43-30)31-16-14-27(23-29(38)15-13-26)24-32(31)34(39)28-10-5-4-6-11-28/h4-6,8-12,14,16,22,24,29,33,38,40H,7,13,15,17-21,23,25H2,1-3H3.

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-(2-thiophen-2-ylethyl)methanesulfonamide?

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-(2-thiophen-2-ylethyl)methanesulfonamide has a molecular weight of 635.89 g/mol, XLogP of 6.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-(2-thiophen-2-ylethyl)methanesulfonamide is sourced from PubChem (CID 5128665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).