1-O-(2',3'-Diacetylfucopyranosyl-(4'-Sulfate))-5-Spirostan-1-Ol 3-Acetate
[CAS# 151589-16-1]

Identification

• Name: 1-O-(2',3'-Diacetylfucopyranosyl-(4'-Sulfate))-5-Spirostan-1-Ol 3-Acetate
• Synonyms: 1-O-2Acfs-Ssoa; Brisbagenin Fucoside-4-(Hydrogen Sulfate) Triacetate; Beta-L-Galactopyranoside, (1Beta,3Beta,5Alpha,25R)-3-(Acetyloxy)Spirostan-1-Yl 6-Deoxy-, 2,3-Diacetate 4-(Hydrogen Sulfate)
• Molecular Formula: C₃₉H₆₀O₁₄S
• Molecular Weight: 784.95
• CAS Registry Number: 151589-16-1
• SMILES: [C@H]34[C@@]([C@@H]2C(OC1(OC[C@H](CC1)C)[C@H]2C)C3)(CC[C@H]5[C@H]4CC[C@@H]7[C@@]5([C@H](O[C@H]6O[C@H]([C@@H](O[S](=O)(=O)O)C(OC(=O)C)[C@@H]6OC(=O)C)C)C[C@H](OC(=O)C)C7)C)C
• InChI: 1S/C39H60O14S/c1-19-11-14-39(46-18-19)20(2)32-30(52-39)17-29-27-10-9-25-15-26(48-22(4)40)16-31(38(25,8)28(27)12-13-37(29,32)7)51-36-35(50-24(6)42)34(49-23(5)41)33(21(3)47-36)53-54(43,44)45/h19-21,25-36H,9-18H2,1-8H3,(H,43,44,45)/t19-,20-,21-,25-,26+,27+,28-,29-,30?,31+,32-,33+,34?,35-,36+,37-,38-,39?/m0/s1
• InChIKey: YQRRHFLZNMAPGC-RYLBHAIISA-N

Properties

• Density: 1.316g/cm³ (Cal.)