1. Primary Information
| English name: | Aesculioside Ia |
| CAS No.: | - |
| Molecular formula: | C47H76O21 |
| Molecular weight: | 977.1 g/mol |
| SMILES: | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3([C@H]([C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)O)O)C)C)(C)C)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 |
| 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,4aR,6aR,6bS,7R,8S,8aS,9R,10R,12aS,14aR,14bR)-7,8,9,10-tetrahydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-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,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
4.2 InChI
InChI=1S/C47H76O21/c1-42(2)14-19-18-8-9-23-44(5)12-11-24(43(3,4)22(44)10-13-45(23,6)46(18,7)35(58)37(60)47(19,17-50)36(59)34(42)57)65-41-33(68-40-29(55)27(53)25(51)20(15-48)63-40)31(30(56)32(67-41)38(61)62)66-39-28(54)26(52)21(16-49)64-39/h8,19-37,39-41,48-60H,9-17H2,1-7H3,(H,61,62)/t19-,20+,21-,22-,23+,24-,25-,26-,27-,28+,29+,30-,31-,32-,33+,34-,35-,36-,37+,39-,40-,41+,44-,45+,46-,47+/m0/s1
4.3 InChIKey
SFSCPAMOTYSWMO-JPNDMZABSA-N
4.4 Canonical SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3([C@H]([C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)O)O)C)C)(C)C)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
4.5 Isomeric SMILES
-
