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

• ChemBase ID: 127307
• Molecular Formular: C29H44O3
• Molecular Mass: 440.65786
• Monoisotopic Mass: 440.32904527
• SMILES: O=C(O[C@H]1CC[C@H]2[C@H]3[C@@H](c4ccc(O)cc4CC3)CC[C@]12C)CCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O
• InChI: InChI=1S/C29H44O3/c1-3-4-5-6-7-8-9-10-11-28(31)32-27-17-16-26-25-14-12-21-20-22(30)13-15-23(21)24(25)18-19-29(26,27)2/h13,15,20,24-27,30H,3-12,14,16-19H2,1-2H3/t24-,25-,26+,27+,29+/m1/s1
• InChIKey: TXHUMRBWIWWBGW-GVGNIZHQSA-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 undecanoate
• IUPAC Traditional name: primogyn depot
• Synonyms: 17β-Estradiol-17-undecanoate; Estradiol undecylate

Database IDs

• CAS Number: 3571-53-7
• PubChem SID: 162221628
• PubChem CID: 19135
• Chemspider ID: 18055
• Wikipedia Title: Estradiol_undecylate

CALCULATED PROPERTIES

• Acid pKa: 10.327061
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 8.443706
• LogD (pH = 7.4): 8.443201
• Log P: 8.443712
• Molar Refractivity: 130.4911 cm^3
• Polarizability: 51.723835 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

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