1. Primary Information
| English name: | CID 154831744 |
| CAS No.: | 1447508-78-2 |
| Molecular formula: | C47H74O18 |
| Molecular weight: | 927.1 g/mol |
| SMILES: | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 20mg | HPLC≥98% | 2400 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2R,3R,4R,5S,6S)-6-[[(3R,4aS,6aS,6bR,8aR,12aR,14aS,14bS)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid
4.2 InChI
InChI=1S/C47H74O18/c1-42(2)14-16-47(41(58)59)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-39-33(55)34(32(54)35(64-39)37(56)57)63-40-36(28(50)23(49)20-60-40)65-38-31(53)30(52)29(51)24(19-48)61-38/h8,22-36,38-40,48-55H,9-20H2,1-7H3,(H,56,57)(H,58,59)/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31+,32-,33+,34-,35-,36+,38-,39+,40-,44-,45+,46+,47-/m1/s1
4.3 InChIKey
SFBJNUFWASMNDQ-NQEKCMPSSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C
4.5 Isomeric SMILES
C[C@@]12CC[C@H](C([C@H]1CC[C@]3([C@H]2CC=C4[C@@]3(CC[C@]5([C@@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)C(=O)O)O)O[C@@H]7[C@H]([C@@H]([C@H](CO7)O)O)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)O)O)O)O
