Grayanotoxin XIV
[CAS# 39012-12-9]

Identification

• Name: Grayanotoxin XIV
• Synonyms: Grayanotoxan-3-One, 14-(Acetyloxy)-5,6,10,16-Tetrahydroxy-, (6Beta,14R)-
• Molecular Formula: C₂₂H₃₄O₇
• Molecular Weight: 410.51
• CAS Registry Number: 39012-12-9
• SMILES: [C@@H]34C(OC(=O)C)C2(C([C@@](O)([C@H]1[C@@](O)(C(C(=O)C1)(C)C)[C@H](O)C2)C)CC3)C[C@]4(O)C
• InChI: 1S/C22H34O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-14,16-17,25-28H,6-10H2,1-5H3/t12-,13?,14-,16+,17?,19+,20+,21?,22-/m0/s1
• InChIKey: LOTVLPWIGMLKMS-UEPRXIOLSA-N

Properties

• Density: 1.328g/cm³ (Cal.)
• Boiling point: 548.25°C at 760 mmHg (Cal.)
• Flash point: 184.714°C (Cal.)