1. Primary Information
| English name: | Szechenyine |
| CAS No.: | 96562-88-8 |
| Molecular formula: | C36H51NO11 |
| Molecular weight: | 673.8 g/mol |
| SMILES: | CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OCC)OC)OC)OC(=O)C)COC |
| Structural class: | |
| Other identifiers: |
szechenyine |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(2R,5R,6S,7S,8R,13R,14R)-14-acetyloxy-8-ethoxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
4.2 InChI
InChI=1S/C36H51NO11/c1-8-37-17-33(18-42-4)22(47-19(3)38)15-23(43-5)35-21-16-34(41)30(48-32(40)20-13-11-10-12-14-20)24(21)36(46-9-2,29(39)31(34)45-7)25(28(35)37)26(44-6)27(33)35/h10-14,21-31,39,41H,8-9,15-18H2,1-7H3/t21-,22-,23?,24?,25?,26?,27?,28?,29+,30?,31+,33+,34-,35?,36-/m1/s1
4.3 InChIKey
DXAQZKJLRXMIFW-HYCPVBSDSA-N
4.4 Canonical SMILES
CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OCC)OC)OC)OC(=O)C)COC
4.5 Isomeric SMILES
CCN1C[C@@]2([C@@H](CC(C34C2C(C(C31)[C@]5([C@H]([C@@H]([C@]6(C[C@@H]4C5C6OC(=O)C7=CC=CC=C7)O)OC)O)OCC)OC)OC)OC(=O)C)COC
