2-[[(13S)-3,4-Dihydroxy-13-Methyl-7,8,9,11,12,14,15,16-Octahydro-6H-Cyclopenta[a]Phenanthren-17-Ylidene]Amino]Oxyacetic Acid
[CAS# 77111-07-0]

Identification

• Name: 2-[[(13S)-3,4-Dihydroxy-13-Methyl-7,8,9,11,12,14,15,16-Octahydro-6H-Cyclopenta[a]Phenanthren-17-Ylidene]Amino]Oxyacetic Acid
• Synonyms: 2-[[(13S)-3,4-Dihydroxy-13-Methyl-7,8,9,11,12,14,15,16-Octahydro-6H-Cyclopenta[A]Phenanthren-17-Ylidene]Amino]Oxyethanoic Acid; 4-Hydroxyestrone-17-(O-Carboxymethyl)Oxime; Acetic Acid, (((3,4-Dihydroxyestra-1,3,5(10)-Trien-17-Ylidene)Amino)Oxy)-
• Molecular Formula: C₂₀H₂₅NO₅
• Molecular Weight: 359.42
• CAS Registry Number: 77111-07-0
• SMILES: [C@]3\4(C(C1C(C2=C(CC1)C(=C(O)C=C2)O)CC3)CCC4=N/OCC(=O)O)C
• InChI: 1S/C20H25NO5/c1-20-9-8-12-11-4-6-16(22)19(25)14(11)3-2-13(12)15(20)5-7-17(20)21-26-10-18(23)24/h4,6,12-13,15,22,25H,2-3,5,7-10H2,1H3,(H,23,24)/b21-17-/t12?,13?,15?,20-/m0/s1
• InChIKey: HTFIQHHFZAZCRJ-XVDPQFIZSA-N

Properties

• Density: 1.466g/cm³ (Cal.)
• Boiling point: 570.418°C at 760 mmHg (Cal.)
• Flash point: 298.779°C (Cal.)