1. Primary Information
| English name: | Taccaoside E |
| CAS No.: | 1858199-00-4 |
| Molecular formula: | C47H74O17 |
| Molecular weight: | 911.1 g/mol |
| SMILES: | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)COC(=O)C)O)OC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1 |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥96.5% | 6800 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(2R,3R,4S,5R,6R)-3-hydroxy-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-4,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-2-yl]methyl acetate
4.2 InChI
InChI=1S/C47H74O17/c1-20-10-15-47(57-18-20)21(2)32-30(64-47)17-29-27-9-8-25-16-26(11-13-45(25,6)28(27)12-14-46(29,32)7)60-44-41(63-43-39(55)37(53)34(50)23(4)59-43)40(35(51)31(61-44)19-56-24(5)48)62-42-38(54)36(52)33(49)22(3)58-42/h8,20-23,26-44,49-55H,9-19H2,1-7H3/t20-,21+,22+,23+,26+,27-,28+,29+,30+,31-,32+,33+,34+,35-,36-,37-,38-,39-,40+,41-,42+,43+,44-,45+,46+,47-/m1/s1
4.3 InChIKey
LMVFODAQZPSFBM-CXHYRJMTSA-N
4.4 Canonical SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)COC(=O)C)O)OC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1
4.5 Isomeric SMILES
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COC(=O)C)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)OC1
