1. Primary Information
| English name: | Trigochinin A |
| CAS No.: | 1210299-29-8 |
| Molecular formula: | C40H46O13 |
| Molecular weight: | 734.8 g/mol |
| SMILES: | CC1CC2C3(C(C(C(C(C3C(C4(C(C2(C1O)O4)OC(=O)C5=CC=CC=C5)C)OC(=O)C)OC(=O)C)(C(=C)C)OC(=O)C6=CC=CC=C6)OC(=O)C)C)O |
| Structural class: | |
| Other identifiers: |
trigochinin A |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥98% | 6320 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-8,10,12-triacetyloxy-9-benzoyloxy-2,6-dihydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-15-yl] benzoate
4.2 InChI
InChI=1S/C40H46O13/c1-20(2)39(52-35(46)27-17-13-10-14-18-27)31(48-23(5)41)22(4)38(47)28-19-21(3)30(44)40(28)36(51-34(45)26-15-11-9-12-16-26)37(8,53-40)32(49-24(6)42)29(38)33(39)50-25(7)43/h9-18,21-22,28-33,36,44,47H,1,19H2,2-8H3/t21-,22+,28-,29-,30-,31-,32-,33+,36+,37+,38-,39-,40+/m0/s1
4.3 InChIKey
OKLWSKVRHPYESG-OCTBZWLUSA-N
4.4 Canonical SMILES
CC1CC2C3(C(C(C(C(C3C(C4(C(C2(C1O)O4)OC(=O)C5=CC=CC=C5)C)OC(=O)C)OC(=O)C)(C(=C)C)OC(=O)C6=CC=CC=C6)OC(=O)C)C)O
4.5 Isomeric SMILES
C[C@H]1C[C@H]2[C@]3([C@@H]([C@@H]([C@]([C@@H]([C@@H]3[C@@H]([C@@]4([C@H]([C@@]2([C@H]1O)O4)OC(=O)C5=CC=CC=C5)C)OC(=O)C)OC(=O)C)(C(=C)C)OC(=O)C6=CC=CC=C6)OC(=O)C)C)O
