3a-Acetyloxy-12-Oxo-5b-Chol-9(11)-En-24-Oic Acid Methyl Ester
[CAS# 4472-02-0]

Identification

• Name: 3a-Acetyloxy-12-Oxo-5b-Chol-9(11)-En-24-Oic Acid Methyl Ester
• Synonyms: Methyl (4R)-4-[(3R,5R,8S,10S,13R,14S,17R)-3-Acetoxy-10,13-Dimethyl-12-Oxo-1,2,3,4,5,6,7,8,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-17-Yl]Pentanoate; (4R)-4-[(3R,5R,8S,10S,13R,14S,17R)-3-Acetoxy-10,13-Dimethyl-12-Oxo-1,2,3,4,5,6,7,8,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-17-Yl]Pentanoic Acid Methyl Ester; (4R)-4-[(3R,5R,8S,10S,13R,14S,17R)-3-Acetoxy-12-Keto-10,13-Dimethyl-1,2,3,4,5,6,7,8,14,15,16,17-Dodecahydrocyclopenta[A]Phenanthren-17-Yl]Valeric Acid Methyl Ester
• Molecular Formula: C₂₇H₄₀O₅
• Molecular Weight: 444.61
• CAS Registry Number: 4472-02-0
• SMILES: [C@@H](CCC(OC)=O)([C@H]1CC[C@@H]2[C@@]1(C(=O)C=C3[C@H]2CC[C@H]4[C@]3(C)CC[C@@H](OC(=O)C)C4)C)C
• InChI: 1S/C27H40O5/c1-16(6-11-25(30)31-5)21-9-10-22-20-8-7-18-14-19(32-17(2)28)12-13-26(18,3)23(20)15-24(29)27(21,22)4/h15-16,18-22H,6-14H2,1-5H3/t16-,18-,19-,20+,21-,22+,26+,27-/m1/s1
• InChIKey: XRLBQELEYBVDHJ-QHWYEGTESA-N

Properties

• Density: 1.123g/cm³ (Cal.)
• Boiling point: 530.984°C at 760 mmHg (Cal.)
• Flash point: 224.605°C (Cal.)