2-[[(13S,16R,17R)-3,16,17-Trihydroxy-13-Methyl-8,9,11,12,14,15,16,17-Octahydro-7H-Cyclopenta[a]Phenanthren-6-Ylidene]Amino]Oxyacetic Acid
[CAS# 37654-41-4]

Identification

• Name: 2-[[(13S,16R,17R)-3,16,17-Trihydroxy-13-Methyl-8,9,11,12,14,15,16,17-Octahydro-7H-Cyclopenta[a]Phenanthren-6-Ylidene]Amino]Oxyacetic Acid
• Synonyms: 2-[[(13S,16R,17R)-3,16,17-Trihydroxy-13-Methyl-8,9,11,12,14,15,16,17-Octahydro-7H-Cyclopenta[A]Phenanthren-6-Ylidene]Amino]Oxyethanoic Acid; Acetic Acid, ((((16Alpha,17Beta)-3,16,17-Trihydroxyestra-1,3,5(10)-Trien-6-Ylidene)Amino)Oxy)-; Estriol-6-(O-Carboxymethyl)Oxime
• Molecular Formula: C₂₀H₂₅NO₆
• Molecular Weight: 375.42
• CAS Registry Number: 37654-41-4
• SMILES: [C@]34(C(C1C(C2=C(C(=N/OCC(=O)O)/C1)C=C(O)C=C2)CC3)C[C@@H](O)[C@@H]4O)C
• InChI: 1S/C20H25NO6/c1-20-5-4-12-11-3-2-10(22)6-14(11)16(21-27-9-18(24)25)7-13(12)15(20)8-17(23)19(20)26/h2-3,6,12-13,15,17,19,22-23,26H,4-5,7-9H2,1H3,(H,24,25)/b21-16+/t12?,13?,15?,17-,19+,20+/m1/s1
• InChIKey: HXNCOPXZMVYOSZ-JKGSLRBVSA-N

Properties

• Density: 1.548g/cm³ (Cal.)
• Boiling point: 593.965°C at 760 mmHg (Cal.)
• Flash point: 313.019°C (Cal.)