1. Primary Information
| English name: | 6''-O-Acetylsaikosaponin D |
| CAS No.: | 64340-45-0 |
| Molecular formula: | C44H70O14 |
| Molecular weight: | 823.0 g/mol |
| SMILES: | CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8C(C(C(C(O8)COC(=O)C)O)O)O)O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥98% | 3200 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,9R,10S,13S,14R,17S,18R)-2-hydroxy-9-(hydroxymethyl)-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
4.2 InChI
InChI=1S/C44H70O14/c1-22-30(48)35(58-36-33(51)32(50)31(49)24(56-36)19-53-23(2)46)34(52)37(55-22)57-29-11-12-39(5)25(40(29,6)20-45)9-13-41(7)26(39)10-14-44-27-17-38(3,4)15-16-43(27,21-54-44)28(47)18-42(41,44)8/h10,14,22,24-37,45,47-52H,9,11-13,15-21H2,1-8H3/t22-,24-,25-,26-,27-,28-,29+,30+,31-,32+,33-,34-,35+,36+,37+,39+,40+,41-,42+,43-,44+/m1/s1
4.3 InChIKey
WDWZBAMDKXKRBA-YBZZVAQVSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)O)OC8C(C(C(C(O8)COC(=O)C)O)O)O)O
4.5 Isomeric SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=C[C@@]56[C@]4(C[C@H]([C@@]7([C@H]5CC(CC7)(C)C)CO6)O)C)C)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)COC(=O)C)O)O)O)O
