Estra-1,3,5(10)-Triene-3,17beta-Diol 17-Acetate 3-Benzoate
[CAS# 4954-17-0]

Identification

• Name: Estra-1,3,5(10)-Triene-3,17beta-Diol 17-Acetate 3-Benzoate
• Synonyms: [(8R,9S,13S,14S,17S)-17-Acetoxy-13-Methyl-6,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[A]Phenanthren-3-Yl] Benzoate; Benzoic Acid [(8R,9S,13S,14S,17S)-17-Acetoxy-13-Methyl-6,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[A]Phenanthren-3-Yl] Ester
• Molecular Formula: C₂₇H₃₀O₄
• Molecular Weight: 418.53
• CAS Registry Number: 4954-17-0
• EINECS: 225-597-7
• SMILES: [C@]45([C@H]([C@H]3[C@@H](C2=C(C=C(OC(=O)C1=CC=CC=C1)C=C2)CC3)CC4)CC[C@@H]5OC(=O)C)C
• InChI: 1S/C27H30O4/c1-17(28)30-25-13-12-24-23-10-8-19-16-20(31-26(29)18-6-4-3-5-7-18)9-11-21(19)22(23)14-15-27(24,25)2/h3-7,9,11,16,22-25H,8,10,12-15H2,1-2H3/t22-,23-,24+,25+,27+/m1/s1
• InChIKey: CRJBVQYNQZNAOQ-RYIFMDQWSA-N

Properties

• Density: 1.21g/cm³ (Cal.)
• Boiling point: 537.036°C at 760 mmHg (Cal.)
• Flash point: 266.666°C (Cal.)