1. Primary Information
| English name: | 14beta-Benzoyloxy-2-deacetylbaccatin VI |
| CAS No.: | 705973-69-9 |
| Molecular formula: | C37H46O15 |
| Molecular weight: | 730.8 g/mol |
| SMILES: | CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(C(C1OC(=O)C)OC(=O)C5=CC=CC=C5)O)O)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C |
| Structural class: | |
| Other identifiers: |
14beta-benzoyloxy-2-deacetylbaccatin VI |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥98% | 3840 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(1S,2S,3R,4S,7R,9S,10S,11R,12R,15R,16S)-4,9,11,12,15-pentaacetyloxy-1,2-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-16-yl] benzoate
4.2 InChI
InChI=1S/C37H46O15/c1-17-26-28(49-20(4)40)31(50-21(5)41)35(9)24(47-18(2)38)15-25-36(16-46-25,52-22(6)42)29(35)30(43)37(45,34(26,7)8)32(27(17)48-19(3)39)51-33(44)23-13-11-10-12-14-23/h10-14,24-25,27-32,43,45H,15-16H2,1-9H3/t24-,25+,27+,28+,29-,30-,31-,32-,35+,36-,37-/m0/s1
4.3 InChIKey
ZZJVBWJAVYPFDJ-PRWXGGKJSA-N
4.4 Canonical SMILES
CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)(C(C1OC(=O)C)OC(=O)C5=CC=CC=C5)O)O)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
4.5 Isomeric SMILES
CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)([C@H]([C@@H]1OC(=O)C)OC(=O)C5=CC=CC=C5)O)O)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
