8-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C42H57N3O4 — CID 4060276

About 8-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 4060276) has the molecular formula C42H57N3O4 and a molecular weight of 667.94 g/mol. Its IUPAC name is 8-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 8-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 4060276
• Molecular Formula: C42H57N3O4
• Molecular Weight: 667.94 g/mol
• Exact Mass: 667.43
• IUPAC Name: 8-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: CC12CCC(O)CC13C=CC1(C(C(=O)C4CCCCC4)=C3)C2CCC2(C)C1CCC2(O)CN1CCC2(CC1)C(=O)NCN2c1ccccc1
• InChI: InChI=1S/C42H57N3O4/c1-37-16-13-31(46)25-39(37)19-20-42(32(26-39)35(47)29-9-5-3-6-10-29)33(37)14-17-38(2)34(42)15-18-41(38,49)27-44-23-21-40(22-24-44)36(48)43-28-45(40)30-11-7-4-8-12-30/h4,7-8,11-12,19-20,26,29,31,33-34,46,49H,3,5-6,9-10,13-18,21-25,27-28H2,1-2H3,(H,43,48)
• InChIKey: FEABEZZRPWFLJT-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 93.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.94
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
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 8-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The IUPAC name of 8-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 4060276) is 8-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

What is the SMILES notation for 8-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The canonical SMILES for 8-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CC12CCC(O)CC13C=CC1(C(C(=O)C4CCCCC4)=C3)C2CCC2(C)C1CCC2(O)CN1CCC2(CC1)C(=O)NCN2c1ccccc1.

What is the InChIKey of 8-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The InChIKey is FEABEZZRPWFLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H57N3O4/c1-37-16-13-31(46)25-39(37)19-20-42(32(26-39)35(47)29-9-5-3-6-10-29)33(37)14-17-38(2)34(42)15-18-41(38,49)27-44-23-21-40(22-24-44)36(48)43-28-45(40)30-11-7-4-8-12-30/h4,7-8,11-12,19-20,26,29,31,33-34,46,49H,3,5-6,9-10,13-18,21-25,27-28H2,1-2H3,(H,43,48).

What are the key properties of 8-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

8-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 667.94 g/mol, XLogP of 6.16, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[17-(cyclohexanecarbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 4060276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).