1. Primary Information
| English name: | Kansuinine B |
| CAS No.: | 57685-46-8 |
| Molecular formula: | C38H42O14 |
| Molecular weight: | 722.7 g/mol |
| SMILES: | CC1C2C(O2)C(C(=O)C(C(C(=C)C(C3C(C(C(C3(C1=O)OC(=O)C)O)(C)O)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)O)(C)C |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥98% | 1600 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(1S,3S,4S,6S,9R,10S,12R,13S,14R,15R,16S)-1,14-diacetyloxy-10-benzoyloxy-9,15,16-trihydroxy-3,7,7,15-tetramethyl-11-methylidene-2,8-dioxo-5-oxatricyclo[11.3.0.04,6]hexadecan-12-yl] benzoate
4.2 InChI
InChI=1S/C38H42O14/c1-18-26(50-33(44)22-14-10-8-11-15-22)24-31(48-20(3)39)37(7,47)35(46)38(24,52-21(4)40)29(42)19(2)28-32(49-28)36(5,6)30(43)25(41)27(18)51-34(45)23-16-12-9-13-17-23/h8-17,19,24-28,31-32,35,41,46-47H,1H2,2-7H3/t19-,24-,25+,26-,27-,28-,31+,32+,35-,37-,38+/m0/s1
4.3 InChIKey
JFOILMZFESGPDU-GXRLDEOZSA-N
4.4 Canonical SMILES
CC1C2C(O2)C(C(=O)C(C(C(=C)C(C3C(C(C(C3(C1=O)OC(=O)C)O)(C)O)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)O)(C)C
4.5 Isomeric SMILES
C[C@H]1[C@H]2[C@@H](O2)C(C(=O)[C@@H]([C@H](C(=C)[C@@H]([C@H]3[C@H]([C@]([C@@H]([C@@]3(C1=O)OC(=O)C)O)(C)O)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)O)(C)C
