1. Primary Information
| English name: | Aesculioside IIe |
| CAS No.: | - |
| Molecular formula: | C54H84O24 |
| Molecular weight: | 1117.2 g/mol |
| SMILES: | C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@]2([C@@H](CC1(C)C)C3=CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3([C@H]([C@H]2O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)CO)OC(=O)C |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-9-acetyloxy-7,8-dihydroxy-4,8a-bis(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]-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
4.2 InChI
InChI=1S/C54H84O24/c1-10-22(2)45(70)78-42-43(71-23(3)59)54(21-58)25(17-49(42,4)5)24-11-12-29-50(6)15-14-30(51(7,20-57)28(50)13-16-52(29,8)53(24,9)40(66)41(54)67)74-48-39(77-47-35(64)33(62)31(60)26(18-55)72-47)37(36(65)38(76-48)44(68)69)75-46-34(63)32(61)27(19-56)73-46/h10-11,25-43,46-48,55-58,60-67H,12-21H2,1-9H3,(H,68,69)/b22-10+/t25-,26+,27-,28+,29+,30-,31+,32-,33-,34+,35+,36-,37-,38-,39+,40-,41+,42-,43-,46-,47-,48+,50-,51+,52+,53-,54-/m0/s1
4.3 InChIKey
HRCMJHBUDCRPJF-XUPRUOONSA-N
4.4 Canonical SMILES
C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@]2([C@@H](CC1(C)C)C3=CC[C@@H]4[C@]5(CC[C@@H]([C@]([C@@H]5CC[C@]4([C@@]3([C@H]([C@H]2O)O)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)CO)OC(=O)C
4.5 Isomeric SMILES
-
