1. Primary Information
| English name: | (E/Z)-FK-506 26,28-Allylic Ester Rearrangement Impurity |
| CAS No.: | 131944-48-4 |
| Molecular formula: | C44H69NO12 |
| Molecular weight: | 804.0 g/mol |
| SMILES: | CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(=CC(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C)C4CCC(C(C4)OC)O)O)C)OC)OC |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | ≥90% | 496 | -20°C | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1R,9S,12R,13E,15S,16S,19R,20E,23S,25S,26R,27R,29R)-1,16-dihydroxy-12-[(1R,3S,4R)-4-hydroxy-3-methoxycyclohexyl]-25,27-dimethoxy-13,15,21,23,29-pentamethyl-19-prop-2-enyl-11,30-dioxa-4-azatricyclo[24.3.1.04,9]triaconta-13,20-diene-2,3,10,18-tetrone
4.2 InChI
InChI=1S/C44H69NO12/c1-10-13-30-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-29(6)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(31-15-16-33(46)36(23-31)53-7)28(5)21-27(4)34(47)24-35(30)48/h10,19,21,26-27,29-34,36-40,46-47,52H,1,11-18,20,22-24H2,2-9H3/b25-19+,28-21+/t26-,27-,29+,30+,31+,32-,33+,34-,36-,37-,38+,39-,40+,44+/m0/s1
4.3 InChIKey
CISNOWSTVWQKDD-TVNFFHGDSA-N
4.4 Canonical SMILES
CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(=CC(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C)C4CCC(C(C4)OC)O)O)C)OC)OC
4.5 Isomeric SMILES
C[C@@H]1C[C@@H]([C@@H]2[C@@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H](/C(=C/[C@@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\C)CC=C)O)C)/C)[C@@H]4CC[C@H]([C@H](C4)OC)O)O)C)OC)OC
