1. Primary Information
| English name: | (-)-Maesasaponin I |
| CAS No.: | - |
| Molecular formula: | C59H94O27 |
| Molecular weight: | 1235.4 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)O)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)-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-6-[[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R,23S)-2,22,23-trihydroxy-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]-5-[(1R,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxane-2-carboxylic acid
4.2 InChI
InChI=1S/C59H94O27/c1-10-22(2)47(75)84-45-44(72)59-28(18-53(45,3)4)58(86-52(59)77)16-12-27-55(7)14-13-30(54(5,6)26(55)11-15-56(27,8)57(58,9)19-29(59)62)80-51-43(78-24-17-23(20-60)31(63)34(66)32(24)64)40(39(71)41(82-51)46(73)74)81-50-42(36(68)33(65)25(21-61)79-50)83-49-38(70)35(67)37(69)48(76)85-49/h10,23-45,48-52,60-72,76-77H,11-21H2,1-9H3,(H,73,74)/b22-10-/t23-,24-,25-,26+,27-,28+,29-,30+,31+,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42-,43-,44+,45+,48-,49-,50+,51-,52+,55+,56-,57+,58+,59-/m1/s1
4.3 InChIKey
MBNRNSOZEOTBEP-QSNFQEOYSA-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)O)O
4.5 Isomeric SMILES
-
