[(8R,9S,13S,14S,17S)-17-(2-Hydroxyacetyl)Oxy-13-Methyl-6,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[a]Phenanthren-3-Yl] Benzoate
[CAS# 75219-61-3]

Identification

• Name: [(8R,9S,13S,14S,17S)-17-(2-Hydroxyacetyl)Oxy-13-Methyl-6,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[a]Phenanthren-3-Yl] Benzoate
• Synonyms: Benzoic Acid [(8R,9S,13S,14S,17S)-17-(2-Hydroxy-1-Oxoethoxy)-13-Methyl-6,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[A]Phenanthren-3-Yl] Ester; Benzoic Acid [(8R,9S,13S,14S,17S)-17-Glycoloyloxy-13-Methyl-6,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[A]Phenanthren-3-Yl] Ester; [(8R,9S,13S,14S,17S)-17-(2-Hydroxyethanoyloxy)-13-Methyl-6,7,8,9,11,12,14,15,16,17-Decahydrocyclopenta[A]Phenanthren-3-Yl] Benzoate
• Molecular Formula: C₂₇H₃₀O₅
• Molecular Weight: 434.53
• CAS Registry Number: 75219-61-3
• SMILES: [C@@H]34CCC1=C(C=CC(=C1)OC(C2=CC=CC=C2)=O)[C@H]3CC[C@]5([C@H]4CC[C@@H]5OC(CO)=O)C
• InChI: 1S/C27H30O5/c1-27-14-13-21-20-10-8-19(31-26(30)17-5-3-2-4-6-17)15-18(20)7-9-22(21)23(27)11-12-24(27)32-25(29)16-28/h2-6,8,10,15,21-24,28H,7,9,11-14,16H2,1H3/t21-,22-,23+,24+,27+/m1/s1
• InChIKey: DAJHENFSHYPTMJ-TXDQRGGKSA-N

Properties

• Density: 1.266g/cm³ (Cal.)
• Boiling point: 580.602°C at 760 mmHg (Cal.)
• Flash point: 193.192°C (Cal.)