8-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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

C43H50F3N3O4 — CID 4190155

About 8-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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 4190155) has the molecular formula C43H50F3N3O4 and a molecular weight of 729.88 g/mol. Its IUPAC name is 8-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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: 4190155
• Molecular Formula: C43H50F3N3O4
• Molecular Weight: 729.88 g/mol
• Exact Mass: 729.38
• IUPAC Name: 8-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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)c2cccc(C(F)(F)F)c2)CC(O)CC1
• InChI: InChI=1S/C43H50F3N3O4/c1-29-8-7-18-40(2)37(17-19-42(40,53)27-48-22-20-41(21-23-48)39(52)47-28-49(41)33-11-4-3-5-12-33)35-16-14-30(24-34(50)15-13-29)25-36(35)38(51)31-9-6-10-32(26-31)43(44,45)46/h3-6,8-12,14,16,25-26,34,37,50,53H,7,13,15,17-24,27-28H2,1-2H3,(H,47,52)
• InChIKey: QHDRBJDYFIIODF-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 93.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.88
LogP ≤ 5	7.40
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-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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 4190155) is 8-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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)c2cccc(C(F)(F)F)c2)CC(O)CC1.

What is the InChIKey of 8-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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 QHDRBJDYFIIODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50F3N3O4/c1-29-8-7-18-40(2)37(17-19-42(40,53)27-48-22-20-41(21-23-48)39(52)47-28-49(41)33-11-4-3-5-12-33)35-16-14-30(24-34(50)15-13-29)25-36(35)38(51)31-9-6-10-32(26-31)43(44,45)46/h3-6,8-12,14,16,25-26,34,37,50,53H,7,13,15,17-24,27-28H2,1-2H3,(H,47,52).

What are the key properties of 8-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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 729.88 g/mol, XLogP of 7.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-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 4190155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).