N-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-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

C39H55NO5S2 — CID 4109313

About N-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-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-(5-methylthiophene-2-carbonyl)-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 4109313) has the molecular formula C39H55NO5S2 and a molecular weight of 682.00 g/mol. Its IUPAC name is N-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-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-(5-methylthiophene-2-carbonyl)-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: 4109313
• Molecular Formula: C39H55NO5S2
• Molecular Weight: 682.00 g/mol
• Exact Mass: 681.35
• IUPAC Name: N-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-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: Cc1ccc(C(=O)C2=CC34C=CC25C(CCC2(C)C5CCC2(O)CN(CC2CCC5CC2C5(C)C)S(C)(=O)=O)C3(C)CCC(O)C4)s1
• InChI: InChI=1S/C39H55NO5S2/c1-24-7-10-30(46-24)33(42)29-21-37-17-18-39(29)31(35(37,4)14-11-27(41)20-37)12-15-36(5)32(39)13-16-38(36,43)23-40(47(6,44)45)22-25-8-9-26-19-28(25)34(26,2)3/h7,10,17-18,21,25-28,31-32,41,43H,8-9,11-16,19-20,22-23H2,1-6H3
• InChIKey: GCRVDMZKWKVJOY-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 94.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.00
LogP ≤ 5	7.16
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-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-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-(5-methylthiophene-2-carbonyl)-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 4109313) is N-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-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-(5-methylthiophene-2-carbonyl)-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-(5-methylthiophene-2-carbonyl)-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 Cc1ccc(C(=O)C2=CC34C=CC25C(CCC2(C)C5CCC2(O)CN(CC2CCC5CC2C5(C)C)S(C)(=O)=O)C3(C)CCC(O)C4)s1.

What is the InChIKey of N-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-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 GCRVDMZKWKVJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55NO5S2/c1-24-7-10-30(46-24)33(42)29-21-37-17-18-39(29)31(35(37,4)14-11-27(41)20-37)12-15-36(5)32(39)13-16-38(36,43)23-40(47(6,44)45)22-25-8-9-26-19-28(25)34(26,2)3/h7,10,17-18,21,25-28,31-32,41,43H,8-9,11-16,19-20,22-23H2,1-6H3.

What are the key properties of N-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-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-(5-methylthiophene-2-carbonyl)-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 682.00 g/mol, XLogP of 7.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-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 4109313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).