1. Primary Information
| English name: | Wilfordinine D |
| CAS No.: | 256937-98-1 |
| Molecular formula: | C41H47NO19 |
| Molecular weight: | 857.8 g/mol |
| SMILES: | CC1CCC2=C(C=NC=C2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=COC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥94% | 4400 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(1S,3R,18S,19R,20R,21R,22S,23R,25R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-9-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] furan-3-carboxylate
4.2 InChI
InChI=1S/C41H47NO19/c1-19-9-10-25-11-13-42-15-27(25)37(50)54-17-38(7)28-29(55-21(3)44)33(57-23(5)46)40(18-53-20(2)43)34(58-24(6)47)30(59-36(49)26-12-14-52-16-26)32(60-35(19)48)39(8,51)41(40,61-38)31(28)56-22(4)45/h11-16,19,28-34,51H,9-10,17-18H2,1-8H3/t19?,28?,29-,30+,31-,32+,33-,34+,38+,39+,40-,41+/m1/s1
4.3 InChIKey
MULDBYDFNDGEHV-KVITVWAGSA-N
4.4 Canonical SMILES
CC1CCC2=C(C=NC=C2)C(=O)OCC3(C4C(C(C5(C(C(C(C(C5(C4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=COC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
4.5 Isomeric SMILES
CC1CCC2=C(C=NC=C2)C(=O)OC[C@]3(C4[C@H]([C@H]([C@@]5([C@H]([C@H]([C@@H]([C@]([C@]5([C@@H]4OC(=O)C)O3)(C)O)OC1=O)OC(=O)C6=COC=C6)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)C
