1. Primary Information
| English name: | Jatrophane 2 |
| CAS No.: | 210108-86-4 |
| Molecular formula: | C39H50O15 |
| Molecular weight: | 758.8 g/mol |
| SMILES: | CC1C=CC(C(C(C(C(=C)C(C2C(C(CC2(C1OC(=O)C)O)(C)OC(=O)C)OC(=O)C3=CC=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)(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% | 5760 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(1R,2R,3aR,4S,5S,6E,9S,10S,11S,13R,13aS)-2,4,9,10,11,13-hexaacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-3,4,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-1-yl] benzoate
4.2 InChI
InChI=1S/C39H50O15/c1-20-17-18-37(9,10)35(52-26(7)44)32(50-24(5)42)31(49-23(4)41)21(2)30(48-22(3)40)29-34(53-36(46)28-15-13-12-14-16-28)38(11,54-27(8)45)19-39(29,47)33(20)51-25(6)43/h12-18,20,29-35,47H,2,19H2,1,3-11H3/b18-17+/t20-,29-,30-,31-,32+,33-,34+,35+,38+,39+/m0/s1
4.3 InChIKey
AHHKCKIAGSAXCR-DXFPZIRUSA-N
4.4 Canonical SMILES
CC1C=CC(C(C(C(C(=C)C(C2C(C(CC2(C1OC(=O)C)O)(C)OC(=O)C)OC(=O)C3=CC=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)(C)C
4.5 Isomeric SMILES
C[C@H]1/C=C/C([C@@H]([C@@H]([C@H](C(=C)[C@@H]([C@H]2[C@H]([C@](C[C@@]2([C@H]1OC(=O)C)O)(C)OC(=O)C)OC(=O)C3=CC=CC=C3)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)(C)C
