(4aS,6aR,6aS,6bR,10S,12aR,14bR)-2,2,6a,6b,9,9,12a-Heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-Tetradecahydropicene-4a-Carboxylic Acid
[CAS# 3391-80-8]

Identification

• Name: (4aS,6aR,6aS,6bR,10S,12aR,14bR)-2,2,6a,6b,9,9,12a-Heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-Tetradecahydropicene-4a-Carboxylic Acid
• Synonyms: (4As,6Ar,6As,6Br,10S,12Ar,14Br)-2,2,6A,6B,9,9,12A-Heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Tetrahydropyran-2-Yl]Oxy-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid; (4As,6Ar,6As,6Br,10S,12Ar,14Br)-2,2,6A,6B,9,9,12A-Heptamethyl-10-[[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)-2-Tetrahydropyranyl]Oxy]-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid; (4As,6Ar,6As,6Br,10S,12Ar,14Br)-2,2,6A,6B,9,9,12A-Heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-Methylol-Tetrahydropyran-2-Yl]Oxy-1,3,4,5,6,6A,7,8,8A,10,11,12,13,14B-Tetradecahydropicene-4A-Carboxylic Acid
• Molecular Formula: C₃₆H₅₈O₈
• Molecular Weight: 618.85
• CAS Registry Number: 3391-80-8
• SMILES: [C@@]34([C@@H]([C@@]2(C(C([C@@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)CC2)(C)C)CC3)C)CC=C5[C@]4(CC[C@@]6([C@@H]5CC(CC6)(C)C)C(=O)O)C)C
• InChI: 1S/C36H58O8/c1-31(2)14-16-36(30(41)42)17-15-34(6)20(21(36)18-31)8-9-24-33(5)12-11-25(32(3,4)23(33)10-13-35(24,34)7)44-29-28(40)27(39)26(38)22(19-37)43-29/h8,21-29,37-40H,9-19H2,1-7H3,(H,41,42)/t21-,22-,23?,24-,25+,26-,27+,28-,29+,33+,34-,35-,36+/m1/s1
• InChIKey: ZNFRITHWVZXJRK-SZUUDGAKSA-N

Properties

• Density: 1.24g/cm³ (Cal.)
• Boiling point: 723.15°C at 760 mmHg (Cal.)
• Flash point: 218.779°C (Cal.)