N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide

C38H44F3NO6S — CID 4293848

About N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide

N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide (PubChem CID 4293848) has the molecular formula C38H44F3NO6S and a molecular weight of 699.83 g/mol. Its IUPAC name is N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide
• PubChem CID: 4293848
• Molecular Formula: C38H44F3NO6S
• Molecular Weight: 699.83 g/mol
• Exact Mass: 699.28
• IUPAC Name: N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide
• SMILES: CC12CCC(O)CC13C=CC1(C(C(=O)c4ccccc4)=C3)C2CCC2(C)C1CCC2(O)CN(Cc1ccc(OC(F)(F)F)cc1)S(C)(=O)=O
• InChI: InChI=1S/C38H44F3NO6S/c1-33-16-13-27(43)21-35(33)19-20-37(29(22-35)32(44)26-7-5-4-6-8-26)30(33)14-17-34(2)31(37)15-18-36(34,45)24-42(49(3,46)47)23-25-9-11-28(12-10-25)48-38(39,40)41/h4-12,19-20,22,27,30-31,43,45H,13-18,21,23-24H2,1-3H3
• InChIKey: XJWABQPYYVHJOA-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.83
LogP ≤ 5	6.82
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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide?

The IUPAC name of N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide (CID 4293848) is N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide.

What is the SMILES notation for N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide?

The canonical SMILES for N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide is CC12CCC(O)CC13C=CC1(C(C(=O)c4ccccc4)=C3)C2CCC2(C)C1CCC2(O)CN(Cc1ccc(OC(F)(F)F)cc1)S(C)(=O)=O.

What is the InChIKey of N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide?

The InChIKey is XJWABQPYYVHJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F3NO6S/c1-33-16-13-27(43)21-35(33)19-20-37(29(22-35)32(44)26-7-5-4-6-8-26)30(33)14-17-34(2)31(37)15-18-36(34,45)24-42(49(3,46)47)23-25-9-11-28(12-10-25)48-38(39,40)41/h4-12,19-20,22,27,30-31,43,45H,13-18,21,23-24H2,1-3H3.

What are the key properties of N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide?

N-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide has a molecular weight of 699.83 g/mol, XLogP of 6.82, 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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl)methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 4293848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).