3,14,17-Trihydroxy-12-O-acetyl-20-O-benzoylpregnane
[CAS# 125472-06-2]

Identification

• Name: 3,14,17-Trihydroxy-12-O-acetyl-20-O-benzoylpregnane
• Synonyms: 1-[(3S,5S,8R,9S,10S,12R,13S,14S,17R)-12-Acetoxy-3,14,17-Trihydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Ethyl Benzoate; Benzoic Acid 1-[(3S,5S,8R,9S,10S,12R,13S,14S,17R)-12-Acetoxy-3,14,17-Trihydroxy-10,13-Dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-Dodecahydro-1H-Cyclopenta[A]Phenanthren-17-Yl]Ethyl Ester; 3,14,17-Trihydroxy-12-O-Acetyl-20-O-Benzoylpregnane
• Molecular Formula: C₃₀H₄₂O₇
• Molecular Weight: 514.66
• CAS Registry Number: 125472-06-2
• SMILES: [C@@H]1(CC[C@]4([C@H](C1)CC[C@H]5[C@]3(CC[C@](C(C)OC(C2=CC=CC=C2)=O)([C@@]3(C)[C@@H](C[C@H]45)OC(C)=O)O)O)C)O
• InChI: 1S/C30H42O7/c1-18(36-26(33)20-8-6-5-7-9-20)29(34)14-15-30(35)23-11-10-21-16-22(32)12-13-27(21,3)24(23)17-25(28(29,30)4)37-19(2)31/h5-9,18,21-25,32,34-35H,10-17H2,1-4H3/t18?,21-,22-,23+,24-,25+,27-,28+,29-,30-/m0/s1
• InChIKey: MIOQFHJTRPQSEN-PCGKZSNXSA-N

Properties

• Density: 1.259g/cm³ (Cal.)
• Boiling point: 615.525°C at 760 mmHg (Cal.)
• Flash point: 194.108°C (Cal.)