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

• ChemBase ID: 105493
• Molecular Formular: C25H36O3
• Molecular Mass: 384.55154
• Monoisotopic Mass: 384.26644501
• SMILES: CCCCCCC(=O)OC1CCC2C3CCc4c(ccc(O)c4)C3CCC12C
• Canonical SMILES: CCCCCCC(=O)OC1CCC2C1(C)CCC1C2CCc2c1ccc(c2)O
• InChI: InChI=1S/C25H36O3/c1-3-4-5-6-7-24(27)28-23-13-12-22-21-10-8-17-16-18(26)9-11-19(17)20(21)14-15-25(22,23)2/h9,11,16,20-23,26H,3-8,10,12-15H2,1-2H3
• InChIKey: RFWTZQAOOLFXAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4956-37-0
• EC Number: 225-599-8
• PubChem SID: 162092133
• PubChem CID: 3590886

CALCULATED PROPERTIES

• Acid pKa: 10.327061
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.665431
• LogD (pH = 7.4): 6.6649265
• Log P: 6.665437
• Molar Refractivity: 112.0871 cm^3
• Polarizability: 44.347862 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: ~98%