$260.00
| CAS No.: | 1613506-28-7 |
| Molecular Formula | C₄₉H₇₆O₁₉ |
| Molecular Weight | 969.1g/mol |
| Purity | HPLC>98% |
| Chemical Family | Terpenoids |
| Weight |
|---|
IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-8,9-dihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
InChI: InChI=1S/C49H76O19/c1-10-22(2)41(62)68-39-38(59)49(21-63-23(3)52)25(17-44(39,4)5)24-11-12-28-45(6)15-14-30(46(7,20-51)27(45)13-16-47(28,8)48(24,9)18-29(49)53)65-43-37(34(57)33(56)36(66-43)40(60)61)67-42-35(58)32(55)31(54)26(19-50)64-42/h10-11,25-39,42-43,50-51,53-59H,12-21H2,1-9H3,(H,60,61)/b22-10+/t25-,26+,27+,28+,29+,30-,31+,32-,33-,34-,35+,36-,37+,38-,39-,42-,43+,45-,46+,47+,48+,49-/m0/s1
InChIKey: WZAAXYBBKLYKDH-SDDXPSMISA-N
Canonical SMILES: CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)COC(=O)C)O
Isomeric SMILES: C/C=C(C)/C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)COC(=O)C)O
Synonyms: Isoescin Ie; 1613506-28-7; HY-N7705; DA-54417; CS-0135346
Botanical Source: Aesculi semen
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