1. Primary Information
| English name: | [(1R,2R,4S,5S,6R,7R,9S,10S,11S,13R,15S)-2,5,7,9,11-Pentaacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-10-yl] benzoate |
| CAS No.: | 57701-86-7 |
| Molecular formula: | C37H46O15 |
| Molecular weight: | 730.8 g/mol |
| SMILES: | CC1CC2(C(C1OC(=O)C)C(C(=C)C(C(C(C(C3C(=O)C(C2(O3)O)C)(C)C)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C |
| Structural class: | |
| Other identifiers: |
kansuinin A |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥97.5% | 2800 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(1R,2R,4S,5S,6R,7R,9S,10S,11S,13R,15S)-2,5,7,9,11-pentaacetyloxy-1-hydroxy-4,12,12,15-tetramethyl-8-methylidene-14-oxo-16-oxatricyclo[11.2.1.02,6]hexadecan-10-yl] benzoate
4.2 InChI
InChI=1S/C37H46O15/c1-17-16-36(51-24(8)42)26(28(17)46-20(4)38)29(47-21(5)39)18(2)30(48-22(6)40)31(50-34(44)25-14-12-11-13-15-25)33(49-23(7)41)35(9,10)32-27(43)19(3)37(36,45)52-32/h11-15,17,19,26,28-33,45H,2,16H2,1,3-10H3/t17-,19-,26+,28-,29-,30-,31+,32-,33+,36+,37+/m0/s1
4.3 InChIKey
VKHCUWUNVKZFBM-ADCMAJNMSA-N
4.4 Canonical SMILES
CC1CC2(C(C1OC(=O)C)C(C(=C)C(C(C(C(C3C(=O)C(C2(O3)O)C)(C)C)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C
4.5 Isomeric SMILES
C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@H](C(=C)[C@@H]([C@H]([C@H](C([C@@H]3C(=O)[C@@H]([C@]2(O3)O)C)(C)C)OC(=O)C)OC(=O)C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C
