1. Primary Information
| English name: | Bacopaside N1 |
| CAS No.: | 871706-74-0 |
| Molecular formula: | C42H68O14 |
| Molecular weight: | 797.0 g/mol |
| SMILES: | CC(=CC1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)(C)O)C |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 10mg | HPLC≥98% | 6000 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChI
InChI=1S/C42H68O14/c1-20(2)14-21-15-40(7,50)34-22-8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-39(26,6)41(22)18-42(34,56-21)51-19-41)54-36-32(49)33(29(46)24(17-44)53-36)55-35-31(48)30(47)28(45)23(16-43)52-35/h14,21-36,43-50H,8-13,15-19H2,1-7H3/t21-,22+,23+,24+,25-,26+,27-,28+,29+,30-,31+,32+,33-,34-,35-,36-,38-,39+,40-,41-,42-/m0/s1
4.3 InChIKey
SVQXVHMYGCMXPS-MKDZWUQGSA-N
4.4 Canonical SMILES
CC(=CC1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)(C)O)C
4.5 Isomeric SMILES
CC(=C[C@H]1C[C@]([C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]36C[C@@]2(O1)OC6)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)(C)O)C
