N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylmethanesulfonamide

C33H51NO5S — CID 4091579

About N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylmethanesulfonamide

N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylmethanesulfonamide (PubChem CID 4091579) has the molecular formula C33H51NO5S and a molecular weight of 573.84 g/mol. Its IUPAC name is N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylmethanesulfonamide
• PubChem CID: 4091579
• Molecular Formula: C33H51NO5S
• Molecular Weight: 573.84 g/mol
• Exact Mass: 573.35
• IUPAC Name: N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylmethanesulfonamide
• SMILES: CCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)C3CCCCC3)CC(O)CCC5(C)C4CCC21C)S(C)(=O)=O
• InChI: InChI=1S/C33H51NO5S/c1-5-19-34(40(4,38)39)22-32(37)16-13-27-30(32,3)15-12-26-29(2)14-11-24(35)20-31(29)17-18-33(26,27)25(21-31)28(36)23-9-7-6-8-10-23/h17-18,21,23-24,26-27,35,37H,5-16,19-20,22H2,1-4H3
• InChIKey: RLYJVESBVACKEF-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 94.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.84
LogP ≤ 5	5.40
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-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylmethanesulfonamide?

The IUPAC name of N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylmethanesulfonamide (CID 4091579) is N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylmethanesulfonamide.

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

The canonical SMILES for N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylmethanesulfonamide is CCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)C3CCCCC3)CC(O)CCC5(C)C4CCC21C)S(C)(=O)=O.

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

The InChIKey is RLYJVESBVACKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51NO5S/c1-5-19-34(40(4,38)39)22-32(37)16-13-27-30(32,3)15-12-26-29(2)14-11-24(35)20-31(29)17-18-33(26,27)25(21-31)28(36)23-9-7-6-8-10-23/h17-18,21,23-24,26-27,35,37H,5-16,19-20,22H2,1-4H3.

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

N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylmethanesulfonamide has a molecular weight of 573.84 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-N-propylmethanesulfonamide is sourced from PubChem (CID 4091579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).