8-[[17-(3,4-difluorobenzoyl)-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

C42H49F2N3O4 — CID 4086496

About 8-[[17-(3,4-difluorobenzoyl)-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-(3,4-difluorobenzoyl)-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 4086496) has the molecular formula C42H49F2N3O4 and a molecular weight of 697.87 g/mol. Its IUPAC name is 8-[[17-(3,4-difluorobenzoyl)-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-(3,4-difluorobenzoyl)-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: 4086496
• Molecular Formula: C42H49F2N3O4
• Molecular Weight: 697.87 g/mol
• Exact Mass: 697.37
• IUPAC Name: 8-[[17-(3,4-difluorobenzoyl)-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)c4ccc(F)c(F)c4)=C3)C2CCC2(C)C1CCC2(O)CN1CCC2(CC1)C(=O)NCN2c1ccccc1
• InChI: InChI=1S/C42H49F2N3O4/c1-37-13-10-29(48)23-39(37)16-17-42(30(24-39)35(49)27-8-9-31(43)32(44)22-27)33(37)11-14-38(2)34(42)12-15-41(38,51)25-46-20-18-40(19-21-46)36(50)45-26-47(40)28-6-4-3-5-7-28/h3-9,16-17,22,24,29,33-34,48,51H,10-15,18-21,23,25-26H2,1-2H3,(H,45,50)
• InChIKey: PVHCMSOGQHILGU-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 93.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.87
LogP ≤ 5	6.17
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-(3,4-difluorobenzoyl)-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-(3,4-difluorobenzoyl)-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 4086496) is 8-[[17-(3,4-difluorobenzoyl)-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-(3,4-difluorobenzoyl)-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-(3,4-difluorobenzoyl)-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)c4ccc(F)c(F)c4)=C3)C2CCC2(C)C1CCC2(O)CN1CCC2(CC1)C(=O)NCN2c1ccccc1.

What is the InChIKey of 8-[[17-(3,4-difluorobenzoyl)-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 PVHCMSOGQHILGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49F2N3O4/c1-37-13-10-29(48)23-39(37)16-17-42(30(24-39)35(49)27-8-9-31(43)32(44)22-27)33(37)11-14-38(2)34(42)12-15-41(38,51)25-46-20-18-40(19-21-46)36(50)45-26-47(40)28-6-4-3-5-7-28/h3-9,16-17,22,24,29,33-34,48,51H,10-15,18-21,23,25-26H2,1-2H3,(H,45,50).

What are the key properties of 8-[[17-(3,4-difluorobenzoyl)-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-(3,4-difluorobenzoyl)-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 697.87 g/mol, XLogP of 6.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[17-(3,4-difluorobenzoyl)-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 4086496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).