Frubiase
[CAS# 56391-76-5]

Identification

• Name: Frubiase
• Synonyms: Dicalcium; (1R,3Z)-3-[(2E)-2-[(1R,3As,7Ar)-7A-Methyl-1-[(E,1R,4R)-1,4,5-Trimethylhex-2-Enyl]-2,3,3A,5,6,7-Hexahydro-1H-Inden-4-Ylidene]Ethylidene]-4-Methylene-Cyclohexan-1-Ol; (2R)-2-[(1S)-1,2-Dihydroxyethyl]-4,5-Dihydroxy-Furan-3-One; 2-Hydroxypropanoate; (2R,3S,4R,5R)-2,3,4,5,6-Pentahydroxyhexanoate; Phosphoric Acid
• Molecular Formula: C₅₂H₈₇Ca₂O₃₁P
• Molecular Weight: 1319.37
• CAS Registry Number: 56391-76-5
• SMILES: O1[C@H]([C@@H](O)CO)C(=O)C(=C1O)O.OC(C)C([O-])=O.[C@]23([C@H](CC[C@H]2\C(CCC3)=C\C=C4\C[C@H](O)CCC4=C)[C@H](C)\C=C\[C@@H](C(C)C)C)C.[C@H](O)([C@H](O)[C@@H](O)C([O-])=O)[C@H](O)CO.[C@H](O)([C@H](O)[C@@H](O)C([O-])=O)[C@H](O)CO.C(O)(C)C([O-])=O.O=[P](O)(O)O.[Ca++].[Ca++]
• InChI: 1S/C28H44O.2C6H12O7.C6H8O6.2C3H6O3.2Ca.H3O4P/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4;2*7-1-2(8)3(9)4(10)5(11)6(12)13;7-1-2(8)5-3(9)4(10)6(11)12-5;2*1-2(4)3(5)6;;;1-5(2,3)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3;2*2-5,7-11H,1H2,(H,12,13);2,5,7-8,10-11H,1H2;2*2,4H,1H3,(H,5,6);;;(H3,1,2,3,4)/q;;;;;;2*+2;/p-4/b10-9+,23-12+,24-13-;;;;;;;;/t20-,22+,25+,26+,27-,28+;2*2-,3-,4+,5-;2-,5+;;;;;/m0110...../s1
• InChIKey: DXANPJDNYARISE-GJTOSKALSA-J

Properties

• Boiling point: 504.2°C at 760 mmHg (Cal.)
• Flash point: 218.2°C (Cal.)