1. Primary Information
| English name: | Beauvericin J |
| CAS No.: | - |
| Molecular formula: | C45H57N3O10 |
| Molecular weight: | 799.9 g/mol |
| SMILES: | CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=C(C=C3)O)C)C(C)C)CC4=CC=CC=C4)C |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3S,6R,9S,12R,15S,18R)-3,9-dibenzyl-15-[(4-hydroxyphenyl)methyl]-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
4.2 InChI
InChI=1S/C45H57N3O10/c1-27(2)37-40(50)46(7)35(25-31-18-14-11-15-19-31)44(54)57-39(29(5)6)42(52)48(9)36(26-32-20-22-33(49)23-21-32)45(55)58-38(28(3)4)41(51)47(8)34(43(53)56-37)24-30-16-12-10-13-17-30/h10-23,27-29,34-39,49H,24-26H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1
4.3 InChIKey
KDXYYRZHRDVSQM-FFCOJMSVSA-N
4.4 Canonical SMILES
CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=C(C=C3)O)C)C(C)C)CC4=CC=CC=C4)C
4.5 Isomeric SMILES
-
