1. Primary Information
| English name: | Maesasaponin VII1 |
| CAS No.: | - |
| Molecular formula: | C66H102O29 |
| Molecular weight: | 1359.5 g/mol |
| SMILES: | C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@@]13[C@@H](C[C@@]4([C@@]2(CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)O)O)O)O)O[C@@H]1C[C@@H]([C@@H]([C@@H]([C@@H]1O)O)O)CO)C)C)O[C@@H]3O)C)OC(=O)C)(C)C)OC(=O)/C(=C\C)/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
(2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R,23S)-2-acetyloxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-21,22-bis[[(Z)-2-methylbut-2-enoyl]oxy]-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(1R,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxane-2-carboxylic acid
4.2 InChI
InChI=1S/C66H102O29/c1-13-26(3)53(81)92-50-51(93-54(82)27(4)14-2)66-34(22-60(50,6)7)65(95-59(66)84)20-16-33-62(10)18-17-35(61(8,9)32(62)15-19-63(33,11)64(65,12)23-36(66)85-28(5)69)88-58-49(86-30-21-29(24-67)37(70)40(73)38(30)71)46(45(78)47(90-58)52(79)80)89-57-48(42(75)39(72)31(25-68)87-57)91-56-44(77)41(74)43(76)55(83)94-56/h13-14,29-51,55-59,67-68,70-78,83-84H,15-25H2,1-12H3,(H,79,80)/b26-13-,27-14-/t29-,30-,31-,32+,33-,34+,35+,36-,37+,38-,39+,40+,41-,42+,43-,44-,45+,46+,47+,48-,49-,50+,51+,55-,56-,57+,58-,59+,62+,63-,64+,65+,66-/m1/s1
4.3 InChIKey
PCPFFDRQCBHOSV-ADWYXFAZSA-N
4.4 Canonical SMILES
C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@@]13[C@@H](C[C@@]4([C@@]2(CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)O)O)O)O)O[C@@H]1C[C@@H]([C@@H]([C@@H]([C@@H]1O)O)O)CO)C)C)O[C@@H]3O)C)OC(=O)C)(C)C)OC(=O)/C(=C\C)/C
4.5 Isomeric SMILES
-
