1. Primary Information
| English name: | Chrysophanol tetraglucoside |
| CAS No.: | 120181-08-0 |
| Molecular formula: | C39H50O24 |
| Molecular weight: | 902.8 g/mol |
| SMILES: | CC1=CC2=C(C(=C1)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O)O)O)C(=O)C7=C(C2=O)C=CC=C7O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥98% | 3520 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-8-hydroxy-3-methylanthracene-9,10-dione
4.2 InChI
InChI=1S/C39H50O24/c1-11-5-13-21(27(48)20-12(22(13)43)3-2-4-14(20)42)15(6-11)58-38-32(53)29(50)24(45)18(61-38)10-57-37-34(55)35(26(47)17(8-41)60-37)63-39-33(54)30(51)25(46)19(62-39)9-56-36-31(52)28(49)23(44)16(7-40)59-36/h2-6,16-19,23-26,28-42,44-47,49-55H,7-10H2,1H3/t16-,17-,18-,19-,23-,24-,25-,26-,28+,29+,30+,31-,32-,33-,34-,35+,36-,37-,38-,39+/m1/s1
4.3 InChIKey
CWGIPJXDFYVNHH-FTBXXNAOSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)O)O)O)C(=O)C7=C(C2=O)C=CC=C7O
4.5 Isomeric SMILES
CC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O)O)C(=O)C7=C(C2=O)C=CC=C7O
