Estra-1,3,5(10)-Triene-3,17beta-Diol 17-(Benzenepropionate)
[CAS# 26443-03-8]

Identification

• Name: Estra-1,3,5(10)-Triene-3,17beta-Diol 17-(Benzenepropionate)
• Synonyms: 3-Phenylpropanoic Acid [(8R,9S,13S,14S,17S)-3-Hydroxy-13-Methyl-6,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[A]Phenanthren-17-Yl] Ester; 3-Phenylpropionic Acid [(8R,9S,13S,14S,17S)-3-Hydroxy-13-Methyl-6,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[A]Phenanthren-17-Yl] Ester; C14645
• Molecular Formula: C₂₇H₃₂O₃
• Molecular Weight: 404.55
• CAS Registry Number: 26443-03-8
• EINECS: 247-690-1
• SMILES: [C@H]35[C@H]2[C@@H](C1=CC=C(O)C=C1CC2)CC[C@@]3([C@@H](OC(=O)CCC4=CC=CC=C4)CC5)C
• InChI: 1S/C27H32O3/c1-27-16-15-22-21-11-9-20(28)17-19(21)8-10-23(22)24(27)12-13-25(27)30-26(29)14-7-18-5-3-2-4-6-18/h2-6,9,11,17,22-25,28H,7-8,10,12-16H2,1H3/t22-,23-,24+,25+,27+/m1/s1
• InChIKey: LQWSQQKTZLDGME-RYIFMDQWSA-N

Properties

• Density: 1.188g/cm³ (Cal.)
• Boiling point: 555.31°C at 760 mmHg (Cal.)
• Flash point: 218.054°C (Cal.)