3,16alpha-Dihydroxyestra-1,3,5(10)-Trien-17-One 3,16-Diacetate
[CAS# 1247-71-8]

Identification

• Name: 3,16alpha-Dihydroxyestra-1,3,5(10)-Trien-17-One 3,16-Diacetate
• Synonyms: [(8R,9S,13S,14S,16R)-3-Acetoxy-13-Methyl-17-Oxo-7,8,9,11,12,14,15,16-Octahydro-6H-Cyclopenta[A]Phenanthren-16-Yl] Acetate; Acetic Acid [(8R,9S,13S,14S,16R)-3-Acetoxy-13-Methyl-17-Oxo-7,8,9,11,12,14,15,16-Octahydro-6H-Cyclopenta[A]Phenanthren-16-Yl] Ester; Acetic Acid [(8R,9S,13S,14S,16R)-3-Acetoxy-17-Keto-13-Methyl-7,8,9,11,12,14,15,16-Octahydro-6H-Cyclopenta[A]Phenanthren-16-Yl] Ester
• Molecular Formula: C₂₂H₂₆O₅
• Molecular Weight: 370.44
• CAS Registry Number: 1247-71-8
• EINECS: 214-997-7
• SMILES: [C@H]34[C@H]1[C@@H](C2=C(CC1)C=C(OC(=O)C)C=C2)CC[C@@]3(C(=O)[C@H](OC(=O)C)C4)C
• InChI: 1S/C22H26O5/c1-12(23)26-15-5-7-16-14(10-15)4-6-18-17(16)8-9-22(3)19(18)11-20(21(22)25)27-13(2)24/h5,7,10,17-20H,4,6,8-9,11H2,1-3H3/t17-,18-,19+,20-,22+/m1/s1
• InChIKey: QZQSENRWYLQIPC-JPVHLGFFSA-N

Properties

• Density: 1.234g/cm³ (Cal.)
• Boiling point: 500.848°C at 760 mmHg (Cal.)
• Flash point: 218.011°C (Cal.)