1. Primary Information
| English name: | Aesculioside IIIb |
| CAS No.: | - |
| Molecular formula: | C56H88O24 |
| Molecular weight: | 1145.3 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(C)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)-7,8-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-9-(2-methylpropanoyloxy)-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/C56H88O24/c1-11-24(4)47(72)79-43-44(80-46(71)23(2)3)56(22-60)26(18-51(43,5)6)25-12-13-30-52(7)16-15-31(53(8,21-59)29(52)14-17-54(30,9)55(25,10)41(67)42(56)68)75-50-40(78-49-36(65)34(63)32(61)27(19-57)73-49)38(37(66)39(77-50)45(69)70)76-48-35(64)33(62)28(20-58)74-48/h11-12,23,26-44,48-50,57-68H,13-22H2,1-10H3,(H,69,70)/b24-11-/t26-,27+,28-,29+,30+,31-,32+,33-,34-,35+,36+,37-,38-,39-,40+,41-,42+,43-,44-,48-,49-,50+,52-,53+,54+,55-,56-/m0/s1
4.3 InChIKey
LIWXCZUYDRBOOQ-YOWFXSDUSA-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(C)C
4.5 Isomeric SMILES
-
