Acetoxolone
[CAS# 6277-14-1]

Identification

• Name: Acetoxolone
• Synonyms: Aluminum (4As,6As,6Br,12As,14Bs)-10-Acetoxy-2,4A,6A,6B,9,9,12A-Heptamethyl-13-Oxo-3,4,5,6,6A,7,8,8A,10,11,12,14B-Dodecahydro-1H-Picene-2-Carboxylate; Aluminum (4As,6As,6Br,12As,14Bs)-10-Acetoxy-13-Keto-2,4A,6A,6B,9,9,12A-Heptamethyl-3,4,5,6,6A,7,8,8A,10,11,12,14B-Dodecahydro-1H-Picene-2-Carboxylate; (3-Beta,20-Beta)-3-(Acetyloxy)-11-Oxo-Olean-12-En-29-Oic Acid Aluminum Salt
• Molecular Formula: C₉₆H₁₄₁AlO₁₅
• Molecular Weight: 1562.14
• CAS Registry Number: 6277-14-1
• EINECS: 228-475-1
• SMILES: [C@@]34([C@]2(C([C@@]1(C(C(C(OC(=O)C)CC1)(C)C)CC2)C)C(=O)C=C3[C@@H]5[C@@](CC4)(CCC(C5)(C([O-])=O)C)C)C)C.[C@@]89([C@]7(C([C@@]6(C(C(C(OC(=O)C)CC6)(C)C)CC7)C)C(=O)C=C8[C@@H]%10[C@@](CC9)(CCC(C%10)(C([O-])=O)C)C)C)C.[C@@]%13%14([C@]%12(C([C@@]%11(C(C(C(OC(=O)C)CC%11)(C)C)CC%12)C)C(=O)C=C%13[C@@H]%15[C@@](CC%14)(CCC(C%15)(C([O-])=O)C)C)C)C.[Al+3]
• InChI: 1S/3C32H48O5.Al/c3*1-19(33)37-24-10-11-30(6)23(27(24,2)3)9-12-32(8)25(30)22(34)17-20-21-18-29(5,26(35)36)14-13-28(21,4)15-16-31(20,32)7;/h3*17,21,23-25H,9-16,18H2,1-8H3,(H,35,36);/q;;;+3/p-3/t3*21-,23?,24?,25?,28-,29?,30+,31-,32-;/m111./s1
• InChIKey: FJVOAGWAAYLCGO-LORJAFKVSA-K

Properties

• Boiling point: 597°C at 760 mmHg (Cal.)
• Flash point: 183.1°C (Cal.)