Ambruticin
[CAS# 58857-02-6]

Identification

• Name: Ambruticin
• Synonyms: Sodium 2-[(2S,4S,5R)-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-Ethyl-5-Methyl-3,6-Dihydro-2H-Pyran-2-Yl]-3-Methyl-Hexa-1,4-Dienyl]-3-Methyl-Cyclopropyl]Vinyl]-4,5-Dihydroxy-Tetrahydropyran-2-Yl]Acetate; Sodium 2-[(2S,4S,5R)-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-Ethyl-5-Methyl-3,6-Dihydro-2H-Pyran-2-Yl]-3-Methylhexa-1,4-Dienyl]-3-Methylcyclopropyl]Vinyl]-4,5-Dihydroxy-2-Tetrahydropyranyl]Acetate; Sodium 2-[(2S,4S,5R)-6-[(E)-2-[(1S,2S,3R)-2-[(1E,3R,4E)-5-[(2R,6R)-6-Ethyl-5-Methyl-3,6-Dihydro-2H-Pyran-2-Yl]-3-Methyl-Hexa-1,4-Dienyl]-3-Methyl-Cyclopropyl]Ethenyl]-4,5-Dihydroxy-Oxan-2-Yl]Ethanoate
• Molecular Formula: C₂₈H₄₁NaO₆
• Molecular Weight: 496.62
• CAS Registry Number: 58857-02-6
• SMILES: [C@H]1([C@H]([C@H]1C)\C=C\[C@H](/C=C(/[C@@H]2O[C@@H](C(=CC2)C)CC)C)C)\C=C\C3O[C@@H](C[C@H](O)[C@H]3O)CC([O-])=O.[Na+]
• InChI: 1S/C28H42O6.Na/c1-6-24-17(3)8-11-25(34-24)18(4)13-16(2)7-9-21-19(5)22(21)10-12-26-28(32)23(29)14-20(33-26)15-27(30)31;/h7-10,12-13,16,19-26,28-29,32H,6,11,14-15H2,1-5H3,(H,30,31);/q;+1/p-1/b9-7+,12-10+,18-13+;/t16-,19-,20+,21+,22+,23+,24-,25-,26?,28-;/m1./s1
• InChIKey: MHOMOPVMSPELHZ-BKQRTEGSSA-M

Properties

• Boiling point: 611.5°C at 760 mmHg (Cal.)
• Flash point: 194.8°C (Cal.)