(2R,4aR,6aR,6aS,6bR,9R,10R,11S,12aS,14bR)-10,11-Dihydroxy-9-(Hydroxymethyl)-2-Methoxycarbonyl-2,6a,6B,9,12a-Pentamethyl-13-Oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-Dodecahydro-1H-Picene-4a-Carboxylic Acid
[CAS# 140231-40-9]

Identification

• Name: (2R,4aR,6aR,6aS,6bR,9R,10R,11S,12aS,14bR)-10,11-Dihydroxy-9-(Hydroxymethyl)-2-Methoxycarbonyl-2,6a,6B,9,12a-Pentamethyl-13-Oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-Dodecahydro-1H-Picene-4a-Carboxylic Acid
• Synonyms: (2R,4Ar,6Ar,6As,6Br,9R,10R,11S,12As,14Br)-2-Carbomethoxy-10,11-Dihydroxy-13-Keto-2,6A,6B,9,12A-Pentamethyl-9-Methylol-3,4,5,6,6A,7,8,8A,10,11,12,14B-Dodecahydro-1H-Picene-4A-Carboxylic Acid; 11-Oxo-3-O-Methyloleanata-12-En-2Beta,3Beta,23-Trihydroxy-28-Oic Acid; Esculentagenin
• Molecular Formula: C₃₁H₄₆O₈
• Molecular Weight: 546.70
• CAS Registry Number: 140231-40-9
• SMILES: [C@@H]14[C@]([C@]2(C(=CC1=O)[C@@H]3[C@@](CC2)(CC[C@](C3)(C(OC)=O)C)C(=O)O)C)(CCC5[C@@]4(C[C@H](O)[C@H](O)[C@]5(CO)C)C)C
• InChI: 1S/C31H46O8/c1-26(25(38)39-6)9-11-31(24(36)37)12-10-29(4)17(18(31)14-26)13-19(33)22-27(2)15-20(34)23(35)28(3,16-32)21(27)7-8-30(22,29)5/h13,18,20-23,32,34-35H,7-12,14-16H2,1-6H3,(H,36,37)/t18-,20+,21?,22-,23+,26-,27+,28+,29-,30-,31+/m1/s1
• InChIKey: UDGHUYMQCJZOHS-BUPAAZKASA-N

Properties

• Density: 1.285g/cm³ (Cal.)
• Boiling point: 676.118°C at 760 mmHg (Cal.)
• Flash point: 212.946°C (Cal.)