1. Primary Information
| English name: | 13-O-Cinnamoylbaccatin III |
| CAS No.: | 220932-65-0 |
| Molecular formula: | C40H44O12 |
| Molecular weight: | 716.8 g/mol |
| SMILES: | CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C=CC5=CC=CC=C5)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)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% | 3760 | 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,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-15-[(E)-3-phenylprop-2-enoyl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
4.2 InChI
InChI=1S/C40H44O12/c1-22-27(50-30(44)18-17-25-13-9-7-10-14-25)20-40(47)35(51-36(46)26-15-11-8-12-16-26)33-38(6,28(43)19-29-39(33,21-48-29)52-24(3)42)34(45)32(49-23(2)41)31(22)37(40,4)5/h7-18,27-29,32-33,35,43,47H,19-21H2,1-6H3/b18-17+/t27-,28-,29+,32+,33-,35-,38+,39-,40+/m0/s1
4.3 InChIKey
PPZXDJGRIUOJEB-ODILUHENSA-N
4.4 Canonical SMILES
CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C=CC5=CC=CC=C5)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C
4.5 Isomeric SMILES
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)/C=C/C5=CC=CC=C5)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C
