1. Primary Information
| English name: | (-)-Maesasaponin II |
| CAS No.: | - |
| Molecular formula: | C61H96O28 |
| Molecular weight: | 1277.4 g/mol |
| SMILES: | C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@]23[C@@H](C[C@]4([C@@]5(CC[C@@H]6[C@@]([C@H]5CC[C@@]4([C@@H]2CC1(C)C)O[C@@H]3O)(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)C)OC(=O)C)O |
| 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-[[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R,23S)-2-acetyloxy-22,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-[(Z)-2-methylbut-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(1R,2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxane-2-carboxylic acid
4.2 InChI
InChI=1S/C61H96O28/c1-11-23(2)49(77)87-47-46(74)61-30(19-55(47,4)5)60(89-54(61)79)17-13-29-57(8)15-14-31(56(6,7)28(57)12-16-58(29,9)59(60,10)20-32(61)80-24(3)64)83-53-45(81-26-18-25(21-62)33(65)36(68)34(26)66)42(41(73)43(85-53)48(75)76)84-52-44(38(70)35(67)27(22-63)82-52)86-51-40(72)37(69)39(71)50(78)88-51/h11,25-47,50-54,62-63,65-74,78-79H,12-22H2,1-10H3,(H,75,76)/b23-11-/t25-,26-,27-,28+,29-,30+,31+,32-,33+,34+,35+,36+,37-,38+,39-,40-,41+,42+,43+,44-,45-,46+,47+,50-,51+,52-,53-,54+,57+,58-,59+,60+,61-/m1/s1
4.3 InChIKey
RVIMFHKLYAESDQ-ZMOWZKEQSA-N
4.4 Canonical SMILES
C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@]23[C@@H](C[C@]4([C@@]5(CC[C@@H]6[C@@]([C@H]5CC[C@@]4([C@@H]2CC1(C)C)O[C@@H]3O)(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)C)OC(=O)C)O
4.5 Isomeric SMILES
-
