1. Primary Information
| English name: | 20-Deacetyltaxuspine X |
| CAS No.: | 284672-76-0 |
| Molecular formula: | C39H48O13 |
| Molecular weight: | 724.8 g/mol |
| SMILES: | CC1=C2C(C(=C(C(CC(C(=CC(C(C2(C)C)CC1OC(=O)C)OC(=O)C)CO)OC(=O)C=CC3=CC=CC=C3)OC(=O)C)C)OC(=O)C)OC(=O)C |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥98% | 5840 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(1R,2S,3E,5S,7S,8Z,10R,13S)-2,7,9,10,13-pentaacetyloxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] (E)-3-phenylprop-2-enoate
4.2 InChI
InChI=1S/C39H48O13/c1-21-31(47-23(3)41)18-30-34(49-25(5)43)17-29(20-40)33(52-35(46)16-15-28-13-11-10-12-14-28)19-32(48-24(4)42)22(2)37(50-26(6)44)38(51-27(7)45)36(21)39(30,8)9/h10-17,30-34,38,40H,18-20H2,1-9H3/b16-15+,29-17+,37-22-/t30-,31-,32-,33-,34-,38+/m0/s1
4.3 InChIKey
FKDZVYSKSQDUKG-IRKKXACWSA-N
4.4 Canonical SMILES
CC1=C2C(C(=C(C(CC(C(=CC(C(C2(C)C)CC1OC(=O)C)OC(=O)C)CO)OC(=O)C=CC3=CC=CC=C3)OC(=O)C)C)OC(=O)C)OC(=O)C
4.5 Isomeric SMILES
CC1=C2[C@H](/C(=C(/[C@H](C[C@@H](/C(=C/[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)/CO)OC(=O)/C=C/C3=CC=CC=C3)OC(=O)C)\C)/OC(=O)C)OC(=O)C
