(2beta,3beta,6beta,13beta)-5,10,16-Trihydroxy-7-Oxo-2,3-Epoxygrayanotoxan-6-Yl Acetate
[CAS# 29708-80-3]

Identification

• Name: (2beta,3beta,6beta,13beta)-5,10,16-Trihydroxy-7-Oxo-2,3-Epoxygrayanotoxan-6-Yl Acetate
• Synonyms: 7,9a-α-Methano-9aH-cyclopenta(b)heptalene-10(1H)-one, 2,3,3a-β,4,4a-β,5,6,7-β,8,9,10,11-dodecahydro-2-β,3-β-epoxy-4-α,8-α,11-β,11a-β-tetrahydroxy-1,1,4,8-tetramethyl-, 11-acetate; 7-Ketolyoniol A; Grayanotoxan-7-one, 6-(acetyloxy)-2,3-epoxy-5,10,16-trihydroxy-, (2-β,3-β,6-β)- (9CI)
• Molecular Formula: C₂₂H₃₂O₇
• Molecular Weight: 408.49
• CAS Registry Number: 29708-80-3
• SMILES: O=C1[C@@H](OC(=O)C)[C@@]4(O)[C@H]([C@](O)([C@@H]2CC[C@H]3CC12C[C@]3(O)C)C)[C@@H]5O[C@@H]5C4(C)C
• InChI: 1S/C22H32O7/c1-10(23)28-17-15(24)21-8-11(19(4,25)9-21)6-7-12(21)20(5,26)14-13-16(29-13)18(2,3)22(14,17)27/h11-14,16-17,25-27H,6-9H2,1-5H3/t11-,12-,13-,14-,16-,17+,19+,20+,21?,22-/m0/s1
• InChIKey: IOFIKUYTFHNVGL-VKJWGNSKSA-N

Properties

• Density: 1.363g/cm³ (Cal.)
• Boiling point: 568.826°C at 760 mmHg (Cal.)
• Flash point: 195.28°C (Cal.)
• Refractive index: 1.596 (Cal.)