8-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C42H51N3O4 — CID 3363963

About 8-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 3363963) has the molecular formula C42H51N3O4 and a molecular weight of 661.89 g/mol. Its IUPAC name is 8-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 8-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 3363963
• Molecular Formula: C42H51N3O4
• Molecular Weight: 661.89 g/mol
• Exact Mass: 661.39
• IUPAC Name: 8-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: CC1=CCCC2(C)C(CCC2(O)CN2CCC3(CC2)C(=O)NCN3c2ccccc2)c2ccc(cc2C(=O)c2ccccc2)CC(O)CC1
• InChI: InChI=1S/C42H51N3O4/c1-30-10-9-20-40(2)37(35-18-16-31(26-34(46)17-15-30)27-36(35)38(47)32-11-5-3-6-12-32)19-21-42(40,49)28-44-24-22-41(23-25-44)39(48)43-29-45(41)33-13-7-4-8-14-33/h3-8,10-14,16,18,27,34,37,46,49H,9,15,17,19-26,28-29H2,1-2H3,(H,43,48)
• InChIKey: FRFQIXQGUQRYRP-UHFFFAOYSA-N
• XLogP: 6.38
• 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	661.89
LogP ≤ 5	6.38
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-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The IUPAC name of 8-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 3363963) is 8-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

What is the SMILES notation for 8-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The canonical SMILES for 8-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CC1=CCCC2(C)C(CCC2(O)CN2CCC3(CC2)C(=O)NCN3c2ccccc2)c2ccc(cc2C(=O)c2ccccc2)CC(O)CC1.

What is the InChIKey of 8-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The InChIKey is FRFQIXQGUQRYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51N3O4/c1-30-10-9-20-40(2)37(35-18-16-31(26-34(46)17-15-30)27-36(35)38(47)32-11-5-3-6-12-32)19-21-42(40,49)28-44-24-22-41(23-25-44)39(48)43-29-45(41)33-13-7-4-8-14-33/h3-8,10-14,16,18,27,34,37,46,49H,9,15,17,19-26,28-29H2,1-2H3,(H,43,48).

What are the key properties of 8-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

8-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 661.89 g/mol, XLogP of 6.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 3363963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).