1. Primary Information
| English name: | 7-Xylosyl-10-deacetyltaxol B |
| CAS No.: | 90332-64-2 |
| Molecular formula: | C48H59NO17 |
| Molecular weight: | 922.0 g/mol |
| SMILES: | CC=C(C)C(=O)NC(C1=CC=CC=C1)C(C(=O)OC2CC3(C(C4C(C(CC5C4(CO5)OC(=O)C)OC6C(C(C(CO6)O)O)O)(C(=O)C(C(=C2C)C3(C)C)O)C)OC(=O)C7=CC=CC=C7)O)O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥98% | 1920 | 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-acetyloxy-1,12-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
4.2 InChI
InChI=1S/C48H59NO17/c1-8-23(2)41(57)49-33(26-15-11-9-12-16-26)36(54)43(59)63-29-20-48(60)40(65-42(58)27-17-13-10-14-18-27)38-46(7,39(56)35(53)32(24(29)3)45(48,5)6)30(19-31-47(38,22-62-31)66-25(4)50)64-44-37(55)34(52)28(51)21-61-44/h8-18,28-31,33-38,40,44,51-55,60H,19-22H2,1-7H3,(H,49,57)/b23-8+/t28-,29+,30+,31-,33+,34+,35-,36-,37-,38+,40+,44+,46-,47+,48-/m1/s1
4.3 InChIKey
YAOWLIDDDUBAEI-ZVZSAYPQSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)NC(C1=CC=CC=C1)C(C(=O)OC2CC3(C(C4C(C(CC5C4(CO5)OC(=O)C)OC6C(C(C(CO6)O)O)O)(C(=O)C(C(=C2C)C3(C)C)O)C)OC(=O)C7=CC=CC=C7)O)O
4.5 Isomeric SMILES
C/C=C(\C)/C(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)(C(=O)[C@@H](C(=C2C)C3(C)C)O)C)OC(=O)C7=CC=CC=C7)O)O
