1-[6-({5-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl}amino)hexyl]pyrrolidine-2,5-dione

• ChemBase ID: 105186
• Molecular Formular: C29H42N2O3
• Molecular Mass: 466.65538
• Monoisotopic Mass: 466.31954321
• SMILES: COc1cc2c(cc1)C1CCC3(C)C(CCC3C1CC2)NCCCCCCN1C(=O)CCC1=O
• Canonical SMILES: COc1ccc2c(c1)CCC1C2CCC2(C1CCC2NCCCCCCN1C(=O)CCC1=O)C
• InChI: InChI=1S/C29H42N2O3/c1-29-16-15-23-22-10-8-21(34-2)19-20(22)7-9-24(23)25(29)11-12-26(29)30-17-5-3-4-6-18-31-27(32)13-14-28(31)33/h8,10,19,23-26,30H,3-7,9,11-18H2,1-2H3
• InChIKey: CJHWFIUASFBCKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-({5-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl}amino)hexyl]pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-[6-({5-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl}amino)hexyl]pyrrolidine-2,5-dione
• Synonyms: 1-[6-([17 β-3-Methoxyestra-1,3,5 (10)-trien-17-yl]amino)hexyl]-2,5-pyrrolidine-dione; U-73343

Database IDs

• CAS Number: 142878-12-4
• PubChem SID: 162092066
• PubChem CID: 5621

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5028241
• LogD (pH = 7.4): 1.6702092
• Log P: 4.7422333
• Molar Refractivity: 134.7402 cm^3
• Polarizability: 53.098118 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02159006

Inactive analog of U73122 which is used as a negative control.

REFERENCES

• Smith, R.J., et al., J. Pharmacol. Exp. Ther. , 253 : 688, (1990).
• Bleasdale, J.E., et al., ibid. , 255 : 756, (1990).