N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]methanesulfonamide

C41H54F3NO5S — CID 3301183

About N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]methanesulfonamide

N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]methanesulfonamide (PubChem CID 3301183) has the molecular formula C41H54F3NO5S and a molecular weight of 729.95 g/mol. Its IUPAC name is N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]methanesulfonamide
• PubChem CID: 3301183
• Molecular Formula: C41H54F3NO5S
• Molecular Weight: 729.95 g/mol
• Exact Mass: 729.37
• IUPAC Name: N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]methanesulfonamide
• SMILES: CC1(C)C2CCC(CN(CC3(O)CCC4C56C=CC7(C=C5C(=O)c5cccc(C(F)(F)F)c5)CC(O)CCC7(C)C6CCC43C)S(C)(=O)=O)C1C2
• InChI: InChI=1S/C41H54F3NO5S/c1-35(2)27-10-9-26(30(35)20-27)23-45(51(5,49)50)24-39(48)16-13-33-37(39,4)15-12-32-36(3)14-11-29(46)21-38(36)17-18-40(32,33)31(22-38)34(47)25-7-6-8-28(19-25)41(42,43)44/h6-8,17-19,22,26-27,29-30,32-33,46,48H,9-16,20-21,23-24H2,1-5H3
• InChIKey: ZXZBRGYNDAFZAO-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 94.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.95
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]methanesulfonamide?

The IUPAC name of N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]methanesulfonamide (CID 3301183) is N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]methanesulfonamide.

What is the SMILES notation for N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]methanesulfonamide?

The canonical SMILES for N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]methanesulfonamide is CC1(C)C2CCC(CN(CC3(O)CCC4C56C=CC7(C=C5C(=O)c5cccc(C(F)(F)F)c5)CC(O)CCC7(C)C6CCC43C)S(C)(=O)=O)C1C2.

What is the InChIKey of N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]methanesulfonamide?

The InChIKey is ZXZBRGYNDAFZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54F3NO5S/c1-35(2)27-10-9-26(30(35)20-27)23-45(51(5,49)50)24-39(48)16-13-33-37(39,4)15-12-32-36(3)14-11-29(46)21-38(36)17-18-40(32,33)31(22-38)34(47)25-7-6-8-28(19-25)41(42,43)44/h6-8,17-19,22,26-27,29-30,32-33,46,48H,9-16,20-21,23-24H2,1-5H3.

What are the key properties of N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]methanesulfonamide?

N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]methanesulfonamide has a molecular weight of 729.95 g/mol, XLogP of 7.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]methanesulfonamide is sourced from PubChem (CID 3301183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).