1. Primary Information
| English name: | Aconitane-1,8,14-triol, 20-ethyl-6,16-dimethoxy-4-(methoxymethyl)-, 14-acetate, (1alpha,6alpha,14alpha,16beta)- |
| CAS No.: | 1354-86-5 |
| Molecular formula: | C26H41NO7 |
| Molecular weight: | 479.6 g/mol |
| SMILES: | CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)O)OC)O)COC |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥98% | 4800 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(1R,2R,3R,4S,5R,6S,8R,9R,10R,13S,16S,17R,18R)-11-ethyl-8,16-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
4.2 InChI
InChI=1S/C26H41NO7/c1-6-27-11-24(12-31-3)8-7-17(29)26-15-9-14-16(32-4)10-25(30,18(15)20(14)34-13(2)28)19(23(26)27)21(33-5)22(24)26/h14-23,29-30H,6-12H2,1-5H3/t14-,15-,16+,17+,18-,19+,20+,21+,22-,23-,24+,25-,26-/m1/s1
4.3 InChIKey
RVSYWRBZSPBTQV-SAMFGUHZSA-N
4.4 Canonical SMILES
CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)O)OC)O)COC
4.5 Isomeric SMILES
CCN1C[C@@]2(CC[C@@H]([C@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)OC)O)COC
