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]-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 105185
• Molecular Formular: C29H40N2O3
• Molecular Mass: 464.6395
• Monoisotopic Mass: 464.30389315
• SMILES: COc1cc2c(cc1)C1CCC3(C)C(CCC3C1CC2)NCCCCCCN1C(=O)C=CC1=O
• Canonical SMILES: COc1ccc2c(c1)CCC1C2CCC2(C1CCC2NCCCCCCN1C(=O)C=CC1=O)C
• InChI: InChI=1S/C29H40N2O3/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/h8,10,13-14,19,23-26,30H,3-7,9,11-12,15-18H2,1-2H3
• InChIKey: LUFAORPFSVMJIW-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]-2,5-dihydro-1H-pyrrole-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]pyrrole-2,5-dione
• Synonyms: 1-(6-[(17 β-3-Methoxyestra-1,3,5-(10)-trien-17-yl)amino]hexyl)-1H-pyrrole-2,5-dione; U-73122

Database IDs

• CAS Number: 112648-68-7
• PubChem SID: 162092047
• PubChem CID: 5631

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8603927
• LogD (pH = 7.4): 2.027778
• Log P: 5.099802
• Molar Refractivity: 135.8102 cm^3
• Polarizability: 52.85797 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02159005

Purity: 98%
Inhibitor of phospholipase C activation in human platelets and neutrophils. Inhibits down regulation of muscarinic receptors.

REFERENCES

• Smith, R.J., et al., J. Pharmacol. Exp. Ther. , 253 : 688, (1990).
• Bleasdale, J.E., et al., ibid. , 255 : 756, (1990).
• Thompson, A.K., et al., J. Biol. Chem. , 266 : 23856, (1991).