(1S,10R,11S,14S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2,4,6-trien-14-yl heptanoate

• ChemBase ID: 127306
• Molecular Formular: C25H36O3
• Molecular Mass: 384.55154
• Monoisotopic Mass: 384.26644501
• SMILES: O=C(O[C@H]1CC[C@H]2[C@H]3[C@@H](c4ccc(O)cc4CC3)CC[C@]12C)CCCCCC
• Canonical SMILES: CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(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/t20-,21-,22+,23+,25+/m1/s1
• InChIKey: RFWTZQAOOLFXAY-BZDYCCQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,10R,11S,14S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2,4,6-trien-14-yl heptanoate; (1S,10R,11S,14S,15S)-5-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl heptanoate
• IUPAC Traditional name: estradiol enanthate
• Synonyms: 17β-Estradiol-17-heptanoate; Estradiol enanthate; Oestradiol 17-heptanoate

Database IDs

• CAS Number: 4956-37-0
• MDL Number: MFCD00056542
• PubChem SID: 162221627
• PubChem CID: 21070
• Chemspider ID: 19815
• Wikipedia Title: Estradiol_enanthate

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

Pharmacology Properties

• Admin Routes: IM
• Legal Status: Rx-only

Product Information

• Purity: 95+%