4-({5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl}oxy)-4-oxobutanoic acid

• ChemBase ID: 105906
• Molecular Formular: C22H28O5
• Molecular Mass: 372.45472
• Monoisotopic Mass: 372.193674
• SMILES: CC12CCC3C(CCc4c3ccc(O)c4)C1CCC2OC(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)OC1CCC2C1(C)CCC1C2CCc2c1ccc(c2)O
• InChI: InChI=1S/C22H28O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h3,5,12,16-19,23H,2,4,6-11H2,1H3,(H,24,25)
• InChIKey: YJPIDPAGJSWWBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl}oxy)-4-oxobutanoic acid
• IUPAC Traditional name: 4-({5-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-trien-14-yl}oxy)-4-oxobutanoic acid
• Synonyms: 17β-ESTRADIOL 17-HEMISUCCINATE

Database IDs

• CAS Number: 7698-93-3
• PubChem SID: 162092848
• PubChem CID: 3732283

CALCULATED PROPERTIES

• Acid pKa: 4.310468
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7967315
• LogD (pH = 7.4): 1.0556319
• Log P: 4.0114894
• Molar Refractivity: 99.9495 cm^3
• Polarizability: 39.35278 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

DETAILS

MP Biomedicals - 02195052

(3,17 β-Hydroxy-1,3,5[10]-estratriene 17-hemisuccinate; 1,3,5[10]-Estratriene-3,17 β-diol 17-hemisuccinate).
Crystalline