1. Primary Information
| English name: | Methyl neochebulinate |
| CAS No.: | 1236310-34-1 |
| Molecular formula: | C42H36O28 |
| Molecular weight: | 988.7 g/mol |
| SMILES: | COC(=O)C1C(C2=C(C(=C(C=C2C(=O)O1)O)O)O)C(CC(=O)O)C(=O)OC3C(OC(C(C3OC(=O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)COC(=O)C6=CC(=C(C(=C6)O)O)O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | HPLC≥98% | 3360 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[5-hydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl]oxy-4-oxo-3-(5,6,7-trihydroxy-3-methoxycarbonyl-1-oxo-3,4-dihydroisochromen-4-yl)butanoic acid
4.2 InChI
InChI=1S/C42H36O28/c1-64-41(63)34-26(25-14(39(61)68-34)8-22(49)30(55)31(25)56)15(9-24(50)51)40(62)67-33-23(10-65-36(58)11-2-16(43)27(52)17(44)3-11)66-42(70-38(60)13-6-20(47)29(54)21(48)7-13)32(57)35(33)69-37(59)12-4-18(45)28(53)19(46)5-12/h2-8,15,23,26,32-35,42-49,52-57H,9-10H2,1H3,(H,50,51)
4.3 InChIKey
KKDZPMDDYIYZJK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1C(C2=C(C(=C(C=C2C(=O)O1)O)O)O)C(CC(=O)O)C(=O)OC3C(OC(C(C3OC(=O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)COC(=O)C6=CC(=C(C(=C6)O)O)O
4.5 Isomeric SMILES
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