1. Primary Information
| English name: | Aesculioside Ic |
| CAS No.: | - |
| Molecular formula: | C47H76O20 |
| Molecular weight: | 961.1 g/mol |
| SMILES: | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)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,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9,10-trihydroxy-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/C47H76O20/c1-42(2)14-20-19-8-9-24-44(5)12-11-26(43(3,4)23(44)10-13-45(24,6)46(19,7)15-25(51)47(20,18-50)37(59)36(42)58)64-41-35(67-40-31(56)29(54)27(52)21(16-48)62-40)33(32(57)34(66-41)38(60)61)65-39-30(55)28(53)22(17-49)63-39/h8,20-37,39-41,48-59H,9-18H2,1-7H3,(H,60,61)/t20-,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
VVNYXPFMBPFXCW-ZTGUKYBKSA-N
4.4 Canonical SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC([C@H]([C@@H]5O)O)(C)C)CO)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
-
