1. Primary Information
| English name: | 1,6,2',3',6'-O-Pentaacetyl-3-O-trans-p-coumaroylsucrose |
| CAS No.: | 138213-63-5 |
| Molecular formula: | C31H38O18 |
| Molecular weight: | 698.6 g/mol |
| SMILES: | CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)COC(=O)C)O)OC(=O)C=CC3=CC=C(C=C3)O)COC(=O)C)OC(=O)C)OC(=O)C)O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥98% | 5200 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(2S,3S,4R,5R)-2,5-bis(acetyloxymethyl)-2-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-hydroxyoxan-2-yl]oxy-4-hydroxyoxolan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
4.2 InChI
InChI=1S/C31H38O18/c1-15(32)41-12-22-25(39)27(44-18(4)35)28(45-19(5)36)30(46-22)49-31(14-43-17(3)34)29(26(40)23(48-31)13-42-16(2)33)47-24(38)11-8-20-6-9-21(37)10-7-20/h6-11,22-23,25-30,37,39-40H,12-14H2,1-5H3/b11-8+/t22-,23-,25-,26-,27+,28-,29+,30-,31+/m1/s1
4.3 InChIKey
XEULPBRTZLSETH-OZNBHJLGSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)COC(=O)C)O)OC(=O)C=CC3=CC=C(C=C3)O)COC(=O)C)OC(=O)C)OC(=O)C)O
4.5 Isomeric SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)C)O)OC(=O)/C=C/C3=CC=C(C=C3)O)COC(=O)C)OC(=O)C)OC(=O)C)O
