Casuarinin
CAS Registry Number®
79786-01-9
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CAS Name
CasuarininMolecular Formula
C41H28O26Molecular Mass
936.65Cite this Page
Casuarinin. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=79786-01-9 (retrieved ) (CAS RN: 79786-01-9). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Other Names and Identifiers
InChI
InChI=1S/C41H28O26/c42-11-1-7(2-12(43)23(11)47)37(58)64-16-6-63-38(59)8-3-13(44)24(48)27(51)17(8)18-9(4-14(45)25(49)28(18)52)39(60)65-34(16)36-35-32(56)22-21(41(62)66-35)20(30(54)33(57)31(22)55)19-10(40(61)67-36)5-15(46)26(50)29(19)53/h1-5,16,32,34-36,42-57H,6H2
InChIKey
InChIKey=MMQXBTULXAEKQE-UHFFFAOYSA-N
SMILES
O=C1C=2C=3C=4C(C(=O)OC(C(C(O)C2C(O)=C(O)C3O)O1)C5C(OC(=O)C6=CC(O)=C(O)C(O)=C6)COC(=O)C=7C(C=8C(C(=O)O5)=CC(O)=C(O)C8O)=C(O)C(O)=C(O)C7)=CC(O)=C(O)C4O
Canonical SMILES
O=C1OCC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3C4=C(O)C(O)=C(O)C=C14)C5OC(=O)C6=CC(O)=C(O)C(O)=C6C7=C(O)C(O)=C(O)C8=C7C(=O)OC5C8O
Other Names for this Substance
- Casuarinin
- Neovescalin, 11-de(6-carboxy-2,3,4-trihydroxyphenyl)-, cyclic 16,18-(4,4′,5,5′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-dicarboxylate) 17-(3,4,5-trihydroxybenzoate), (15β)-
- 4,7-Methanodibenzo[f,h][1,4]dioxecin, neovescalin deriv.
- 7H-Dibenzo[g,i][1,5]dioxacycloundecin, neovescalin deriv.
