1. Primary Information
| English name: | Celangulin II |
| CAS No.: | 144379-41-9 |
| Molecular formula: | C35H42O16 |
| Molecular weight: | 718.7 g/mol |
| SMILES: | CC(C)C(=O)OCC12C(C(CC(C13C(C(C(C2OC(=O)C4=COC=C4)OC(=O)C5=COC=C5)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | ≥90% | 4160 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(1S,2S,4S,5R,6S,7R,8R,9R,12R)-4,5,12-triacetyloxy-7-(furan-3-carbonyloxy)-2-hydroxy-2,10,10-trimethyl-6-(2-methylpropanoyloxymethyl)-11-oxatricyclo[7.2.1.01,6]dodecan-8-yl] furan-3-carboxylate
4.2 InChI
InChI=1S/C35H42O16/c1-17(2)29(39)45-16-34-26(47-19(4)37)23(46-18(3)36)13-33(8,42)35(34)27(48-20(5)38)24(32(6,7)51-35)25(49-30(40)21-9-11-43-14-21)28(34)50-31(41)22-10-12-44-15-22/h9-12,14-15,17,23-28,42H,13,16H2,1-8H3/t23-,24+,25+,26-,27+,28-,33-,34-,35-/m0/s1
4.3 InChIKey
WSXXLLLVOJEZCC-DUHPUZQDSA-N
4.4 Canonical SMILES
CC(C)C(=O)OCC12C(C(CC(C13C(C(C(C2OC(=O)C4=COC=C4)OC(=O)C5=COC=C5)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C
4.5 Isomeric SMILES
CC(C)C(=O)OC[C@@]12[C@H]([C@H](C[C@]([C@@]13[C@@H]([C@@H]([C@H]([C@@H]2OC(=O)C4=COC=C4)OC(=O)C5=COC=C5)C(O3)(C)C)OC(=O)C)(C)O)OC(=O)C)OC(=O)C
