1. Primary Information
| English name: | (2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-azido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-carboxy-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-4-phenylmethoxyoxane-2-carboxylic acid |
| CAS No.: | 114903-05-8 |
| Molecular formula: | C81H91N7O27 |
| Molecular weight: | 1594.6 g/mol |
| SMILES: | COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)C(=O)O)OC5C(C(C(C(O5)CO)OCC6=CC=CC=C6)OCC7=CC=CC=C7)N=[N+]=[N-])OCC8=CC=CC=C8)OCC9=CC=CC=C9)O)N=[N+]=[N-])OCC1=CC=CC=C1)O)OCC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1 |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | 98% | 960 | 2-8°C | in stock | - |
| Kehua Intelligence | 10mg | 98% | 1600 | 2-8°C | in stock | - |
| Kehua Intelligence | 25mg | 98% | 2880 | 2-8°C | in stock | - |
| Kehua Intelligence | 50mg | 98% | 4800 | 2-8°C | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R,3S,4R,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6S)-5-[(2R,3R,4R,5S,6R)-3-azido-6-(hydroxymethyl)-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-6-carboxy-3,4-bis(phenylmethoxy)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-[(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)oxan-3-yl]oxy-4-phenylmethoxyoxane-2-carboxylic acid
4.2 InChI
InChI=1S/C81H91N7O27/c1-99-76-58(84-81(98)106-46-53-35-21-8-22-36-53)65(101-41-48-25-11-3-12-26-48)64(56(39-91)107-76)111-79-61(93)67(103-43-50-29-15-5-16-30-50)69(71(114-79)74(94)95)112-77-57(85-87-82)60(92)62(54(37-89)108-77)110-80-73(105-45-52-33-19-7-20-34-52)68(104-44-51-31-17-6-18-32-51)70(72(115-80)75(96)97)113-78-59(86-88-83)66(102-42-49-27-13-4-14-28-49)63(55(38-90)109-78)100-40-47-23-9-2-10-24-47/h2-36,54-73,76-80,89-93H,37-46H2,1H3,(H,84,98)(H,94,95)(H,96,97)/t54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70+,71-,72+,73-,76+,77-,78-,79-,80-/m1/s1
4.3 InChIKey
YJFUPTPXBAYHGB-JFHRUGPCSA-N
4.4 Canonical SMILES
COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)C(=O)O)OC5C(C(C(C(O5)CO)OCC6=CC=CC=C6)OCC7=CC=CC=C7)N=[N+]=[N-])OCC8=CC=CC=C8)OCC9=CC=CC=C9)O)N=[N+]=[N-])OCC1=CC=CC=C1)O)OCC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1
4.5 Isomeric SMILES
CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)OCC6=CC=CC=C6)OCC7=CC=CC=C7)N=[N+]=[N-])OCC8=CC=CC=C8)OCC9=CC=CC=C9)O)N=[N+]=[N-])OCC1=CC=CC=C1)O)OCC1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1
