1. Primary Information
| English name: | Ilexoside O |
| CAS No.: | 136552-23-3 |
| Molecular formula: | C53H86O22 |
| Molecular weight: | 1075.2 g/mol |
| SMILES: | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C2C1(C)O)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 20mg | HPLC≥98% | 2560 | 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)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
4.2 InChI
InChI=1S/C53H86O22/c1-22-11-16-53(47(66)75-44-39(65)36(62)33(59)26(19-54)70-44)18-17-50(6)24(42(53)52(22,8)67)9-10-29-49(5)14-13-30(48(3,4)28(49)12-15-51(29,50)7)72-45-40(32(58)25(56)21-68-45)74-46-41(37(63)34(60)27(20-55)71-46)73-43-38(64)35(61)31(57)23(2)69-43/h9,22-23,25-46,54-65,67H,10-21H2,1-8H3/t22-,23-,25+,26+,27+,28-,29+,30-,31-,32-,33+,34+,35+,36-,37-,38+,39+,40+,41+,42+,43-,44-,45-,46-,49-,50+,51+,52+,53-/m0/s1
4.3 InChIKey
SRTQVFRLIYXRPC-BGBHIZDGSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C2C1(C)O)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O
4.5 Isomeric SMILES
C[C@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O
