3-Oxo-22-hydroxyurs-12-en-30-oic acid methyl ester
[CAS# 109974-21-2]

Identification

• Name: 3-Oxo-22-hydroxyurs-12-en-30-oic acid methyl ester
• Synonyms: (1R,2R,4S,4Ar,6Ar,6As,6Br,12Ar,14Br)-4-Hydroxy-1,4A,6A,6B,9,9,12A-Heptamethyl-10-Oxo-1,2,3,4,5,6,6A,7,8,8A,11,12,13,14B-Tetradecahydropicene-2-Carboxylic Acid Methyl Ester; (1R,2R,4S,4Ar,6Ar,6As,6Br,12Ar,14Br)-4-Hydroxy-10-Keto-1,4A,6A,6B,9,9,12A-Heptamethyl-1,2,3,4,5,6,6A,7,8,8A,11,12,13,14B-Tetradecahydropicene-2-Carboxylic Acid Methyl Ester; Methyl 3-Oxo-22-Hydroxyurs-12-En-30-Oic Acid
• Molecular Formula: C₃₁H₄₈O₄
• Molecular Weight: 484.72
• CAS Registry Number: 109974-21-2
• SMILES: [C@@]13([C@]4(C(=CC[C@@H]1[C@@]2(C(C(C(=O)CC2)(C)C)CC3)C)[C@@H]5[C@@](CC4)([C@@H](O)C[C@H]([C@@H]5C)C(OC)=O)C)C)C
• InChI: 1S/C31H48O4/c1-18-19(26(34)35-8)17-24(33)29(5)15-16-30(6)20(25(18)29)9-10-22-28(4)13-12-23(32)27(2,3)21(28)11-14-31(22,30)7/h9,18-19,21-22,24-25,33H,10-17H2,1-8H3/t18-,19+,21?,22+,24-,25+,28-,29-,30+,31+/m0/s1
• InChIKey: YQPSLCRGQUNTRC-KHCAKLRYSA-N

Properties

• Density: 1.108g/cm³ (Cal.)
• Boiling point: 556.783°C at 760 mmHg (Cal.)
• Flash point: 169.9°C (Cal.)