8-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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

C43H51ClFN3O4 — CID 3540179

About 8-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-[2-(2-chloro-6-fluorophenyl)acetyl]-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 3540179) has the molecular formula C43H51ClFN3O4 and a molecular weight of 728.35 g/mol. Its IUPAC name is 8-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-[2-(2-chloro-6-fluorophenyl)acetyl]-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: 3540179
• Molecular Formula: C43H51ClFN3O4
• Molecular Weight: 728.35 g/mol
• Exact Mass: 727.36
• IUPAC Name: 8-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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)Cc4c(F)cccc4Cl)=C3)C2CCC2(C)C1CCC2(O)CN1CCC2(CC1)C(=O)NCN2c1ccccc1
• InChI: InChI=1S/C43H51ClFN3O4/c1-38-14-11-29(49)24-40(38)17-18-43(31(25-40)34(50)23-30-32(44)9-6-10-33(30)45)35(38)12-15-39(2)36(43)13-16-42(39,52)26-47-21-19-41(20-22-47)37(51)46-27-48(41)28-7-4-3-5-8-28/h3-10,17-18,25,29,35-36,49,52H,11-16,19-24,26-27H2,1-2H3,(H,46,51)
• InChIKey: RKGRUQZUUYSFNY-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 93.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.35
LogP ≤ 5	6.61
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-[2-(2-chloro-6-fluorophenyl)acetyl]-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-[2-(2-chloro-6-fluorophenyl)acetyl]-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 3540179) is 8-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-[2-(2-chloro-6-fluorophenyl)acetyl]-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-[2-(2-chloro-6-fluorophenyl)acetyl]-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)Cc4c(F)cccc4Cl)=C3)C2CCC2(C)C1CCC2(O)CN1CCC2(CC1)C(=O)NCN2c1ccccc1.

What is the InChIKey of 8-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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 RKGRUQZUUYSFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51ClFN3O4/c1-38-14-11-29(49)24-40(38)17-18-43(31(25-40)34(50)23-30-32(44)9-6-10-33(30)45)35(38)12-15-39(2)36(43)13-16-42(39,52)26-47-21-19-41(20-22-47)37(51)46-27-48(41)28-7-4-3-5-8-28/h3-10,17-18,25,29,35-36,49,52H,11-16,19-24,26-27H2,1-2H3,(H,46,51).

What are the key properties of 8-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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-[2-(2-chloro-6-fluorophenyl)acetyl]-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 728.35 g/mol, XLogP of 6.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-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 3540179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).