(16beta)-17-Hydroxy-16-Methyl-3,20-Dioxopregna-1,4,9(11)-Trien-21-Yl Benzoate
[CAS# 39780-55-7]

Identification

• Name: (16beta)-17-Hydroxy-16-Methyl-3,20-Dioxopregna-1,4,9(11)-Trien-21-Yl Benzoate
• Synonyms: 17,21-dihydroxy-16β-methylpregna-1,4,9(11)-triene-3,20-dione 21-benzoate
• Molecular Formula: C₂₉H₃₂O₅
• Molecular Weight: 460.56
• CAS Registry Number: 39780-55-7
• EINECS: 254-630-8
• SMILES: O=C(OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]\3CC\C4=C\C(=O)\C=C/[C@]4(C)C/3=C\C[C@]12C)c5ccccc5
• InChI: 1S/C29H32O5/c1-18-15-24-22-10-9-20-16-21(30)11-13-27(20,2)23(22)12-14-28(24,3)29(18,33)25(31)17-34-26(32)19-7-5-4-6-8-19/h4-8,11-13,16,18,22,24,33H,9-10,14-15,17H2,1-3H3/t18-,22+,24-,27-,28-,29-/m0/s1
• InChIKey: IBKVCXOXJXABNY-SCKJBXJSSA-N

Properties

• Density: 1.257g/cm³ (Cal.)
• Boiling point: 642.003°C at 760 mmHg (Cal.)
• Flash point: 212.462°C (Cal.)