1. Primary Information
| English name: | (7S,11S,12S,13S,14R,15R,16R,17S,18S)-1'-tert-butyl-2,13,15,17,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethylspiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-6,23-dione |
| CAS No.: | 100324-63-8 |
| Molecular formula: | C44H60N4O10 |
| Molecular weight: | 805.0 g/mol |
| SMILES: | CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)O)C)OC)C)C5=NC6(CCN(CC6)C(C)(C)C)N=C25)O)C |
| Structural class: | |
| Other identifiers: |
25-desacetylrifabutin LM 565 LM-565 LM565 |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 1mg | - | 5760 | 2-8°C | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(7S,11S,12S,13S,14R,15R,16R,17S,18S)-1'-tert-butyl-2,13,15,17,32-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethylspiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-6,23-dione
4.2 InChI
InChI=1S/C44H60N4O10/c1-21-13-12-14-22(2)41(55)45-33-32-31(46-44(47-32)16-18-48(19-17-44)42(7,8)9)28-29(38(33)53)37(52)26(6)39-30(28)40(54)43(10,58-39)57-20-15-27(56-11)23(3)35(50)25(5)36(51)24(4)34(21)49/h12-15,20-21,23-25,27,34-36,49-53H,16-19H2,1-11H3,(H,45,55)/t21-,23+,24+,25-,27-,34-,35+,36+,43-/m0/s1
4.3 InChIKey
XDPKKMDAOQCGLL-YJFZWFQASA-N
4.4 Canonical SMILES
CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)O)C)OC)C)C5=NC6(CCN(CC6)C(C)(C)C)N=C25)O)C
4.5 Isomeric SMILES
C[C@H]1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(OC=C[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)O)C)OC)C)C5=NC6(CCN(CC6)C(C)(C)C)N=C25)O)C
