(3R,6aalpha)-5alpha-Acetoxydodecahydro-6beta,10alpha,10balpha-Trihydroxy-3,4abeta,7,7,10abeta-Pentamethyl-3alpha-Vinyl-1H-Naphtho[2,1-b]Pyran-1-One
[CAS# 64657-11-0]

Identification

• Name: (3R,6aalpha)-5alpha-Acetoxydodecahydro-6beta,10alpha,10balpha-Trihydroxy-3,4abeta,7,7,10abeta-Pentamethyl-3alpha-Vinyl-1H-Naphtho[2,1-b]Pyran-1-One
• Synonyms: [(3R,4Ar,5S,6S,6As,10S,10Ar,10Bs)-6,10,10B-Trihydroxy-3,4A,7,7,10A-Pentamethyl-1-Oxo-3-Vinyl-5,6,6A,8,9,10-Hexahydro-2H-Benzo[F]Chromen-5-Yl] Acetate; Acetic Acid [(3R,4Ar,5S,6S,6As,10S,10Ar,10Bs)-6,10,10B-Trihydroxy-3,4A,7,7,10A-Pentamethyl-1-Oxo-3-Vinyl-5,6,6A,8,9,10-Hexahydro-2H-Benzo[F]Chromen-5-Yl] Ester; Acetic Acid [(3R,4Ar,5S,6S,6As,10S,10Ar,10Bs)-6,10,10B-Trihydroxy-1-Keto-3,4A,7,7,10A-Pentamethyl-3-Vinyl-5,6,6A,8,9,10-Hexahydro-2H-Benzo[F]Chromen-5-Yl] Ester
• Molecular Formula: C₂₂H₃₄O₇
• Molecular Weight: 410.51
• CAS Registry Number: 64657-11-0 (66428-89-5)
• SMILES: [C@]12([C@@]3([C@@H]([C@H](O)[C@@H]([C@]1(O[C@](C=C)(C)CC2=O)C)OC(C)=O)C(CC[C@@H]3O)(C)C)C)O
• InChI: 1S/C22H34O7/c1-8-19(5)11-14(25)22(27)20(6)13(24)9-10-18(3,4)16(20)15(26)17(28-12(2)23)21(22,7)29-19/h8,13,15-17,24,26-27H,1,9-11H2,2-7H3/t13-,15-,16-,17-,19-,20-,21+,22-/m0/s1
• InChIKey: OHCQJHSOBUTRHG-KGGHGJDLSA-N

Properties

• Density: 1.2±0.1g/cm³ (Cal.)
• Boiling point: 519.9±50.0°C at 760 mmHg (Cal.)
• Flash point: 171.8±23.6°C (Cal.)
• solubility: Soluble to 10 mM in ethanol and to 25 mM in DMSO

References

• (1): Sun et al.. Quantification of O-Glycosylation Stoichiometry and Dynamics using Resolvable Mass Tags, Nature Chemical Biology, 2010