1. Primary Information
| English name: | Rubelloside B |
| CAS No.: | 167875-39-0 |
| Molecular formula: | C42H66O14 |
| Molecular weight: | 795.0 g/mol |
| SMILES: | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)O)O)C)C)C2C1C)C(=O)O)C(=O)O |
| Structural class: | |
| Other identifiers: |
quinovic acid-3-O-glucopyranosyl-1-3-fucopyranoside rubelloside B |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥98% | 4160 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid
4.2 InChI
InChI=1S/C42H66O14/c1-19-10-15-41(36(49)50)16-17-42(37(51)52)22(27(41)20(19)2)8-9-25-39(6)13-12-26(38(4,5)24(39)11-14-40(25,42)7)55-34-32(48)30(46)33(21(3)53-34)56-35-31(47)29(45)28(44)23(18-43)54-35/h8,19-21,23-35,43-48H,9-18H2,1-7H3,(H,49,50)(H,51,52)/t19-,20+,21-,23-,24+,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35+,39+,40-,41+,42-/m1/s1
4.3 InChIKey
IIIOQVDDEWZCEQ-WJMBNSPDSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C)OC7C(C(C(C(O7)CO)O)O)O)O)O)C)C)C2C1C)C(=O)O)C(=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]([C@H](O6)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C)C)[C@@H]2[C@H]1C)C(=O)O)C(=O)O
