1. Primary Information
| English name: | Allobeauvericin B |
| CAS No.: | - |
| Molecular formula: | C47H61N3O9 |
| Molecular weight: | 812.0 g/mol |
| SMILES: | CC[C@@H](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@H](C)CC)CC3=CC=CC=C3)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)-3,9,15-tribenzyl-6,12-bis[(2R)-butan-2-yl]-4,10,16-trimethyl-18-propan-2-yl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
4.2 InChI
InChI=1S/C47H61N3O9/c1-10-31(5)40-43(52)49(8)36(27-33-21-15-12-16-22-33)45(54)57-39(30(3)4)42(51)48(7)37(28-34-23-17-13-18-24-34)46(55)58-41(32(6)11-2)44(53)50(9)38(47(56)59-40)29-35-25-19-14-20-26-35/h12-26,30-32,36-41H,10-11,27-29H2,1-9H3/t31-,32-,36+,37+,38+,39-,40-,41-/m1/s1
4.3 InChIKey
PVURPIBDNQIDSO-SFWGZFQISA-N
4.4 Canonical SMILES
CC[C@@H](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@H](C)CC)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C
4.5 Isomeric SMILES
-
