1. Primary Information
| English name: | Aesculioside IId |
| CAS No.: | - |
| Molecular formula: | C46H72O17 |
| Molecular weight: | 897.1 g/mol |
| 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[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)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,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-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-3,5-dihydroxyoxane-2-carboxylic acid
4.2 InChI
InChI=1S/C46H72O17/c1-9-21(2)38(58)63-36-35(55)46(20-49)23(16-41(36,3)4)22-10-11-26-42(5)14-13-28(43(6,19-48)25(42)12-15-44(26,7)45(22,8)17-27(46)50)60-40-32(54)33(31(53)34(62-40)37(56)57)61-39-30(52)29(51)24(18-47)59-39/h9-10,23-36,39-40,47-55H,11-20H2,1-8H3,(H,56,57)/b21-9-/t23-,24-,25+,26+,27+,28-,29-,30+,31-,32+,33-,34-,35-,36-,39-,40+,42-,43+,44+,45+,46-/m0/s1
4.3 InChIKey
SMBRHXBVGDCQRG-HOSUYAQASA-N
4.4 Canonical 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[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)O)C)C)[C@@H]2CC1(C)C)C)O)CO)O
4.5 Isomeric SMILES
-
