$250.00
| CAS No.: | 28196-46-5 |
| Molecular Formula | C₄₁H₃₂O₂₈ |
| Molecular Weight | 972.7g/mol |
| Purity | HPLC>98% |
| Chemical Family | Phenols |
| Weight |
|---|
IUPAC Name: 4-[3-carboxy-1-[[6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxy]-1-oxopropan-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
InChI: InChI=1S/C41H32O28/c42-13-1-8(2-14(43)24(13)49)36(59)69-41-31(56)34-32(66-40(63)12(6-19(47)48)23-22-11(5-17(46)27(52)30(22)55)38(61)67-33(23)35(57)58)18(65-41)7-64-37(60)9-3-15(44)25(50)28(53)20(9)21-10(39(62)68-34)4-16(45)26(51)29(21)54/h1-5,12,18,23,31-34,41-46,49-56H,6-7H2,(H,47,48)(H,57,58)
InChIKey: MEUUWCKGFAIYFH-UHFFFAOYSA-N
Canonical SMILES: C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)C(CC(=O)O)C6C(OC(=O)C7=CC(=C(C(=C67)O)O)O)C(=O)O
Isomeric SMILES: C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)C(CC(=O)O)C6C(OC(=O)C7=CC(=C(C(=C67)O)O)O)C(=O)O
Synonyms: Neochebulagic acid; 28196-46-5; HY-N6909; AKOS040760587; DA-56097; CS-0100529
Botanical Source: Chebulae Fructus
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