Pedunculagin
CAS Registry Number®
7045-42-3
No image available.
CAS Name
PedunculaginMolecular Formula
C34H24O22Molecular Mass
784.54Cite this Page
Pedunculagin. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. http://commonchemistry.cas.org/detail?cas_rn=7045-42-3 (retrieved ) (CAS RN: 7045-42-3). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).Other Names and Identifiers
InChI
InChI=1S/C34H24O22/c35-5-16-30(56-34(52)10-4-14(39)24(44)28(48)20(10)18-8(32(50)54-16)2-12(37)22(42)26(18)46)29-15(40)6-53-31(49)7-1-11(36)21(41)25(45)17(7)19-9(33(51)55-29)3-13(38)23(43)27(19)47/h1-5,15-16,29-30,36-48H,6H2
InChIKey
InChIKey=KHMBJGKOFANMAO-UHFFFAOYSA-N
SMILES
OC1=C2C=3C(C(=O)OC(C=O)C(OC(=O)C2=CC(O)=C1O)C4OC(=O)C=5C(C=6C(C(=O)OCC4O)=CC(O)=C(O)C6O)=C(O)C(O)=C(O)C5)=CC(O)=C(O)C3O
Canonical SMILES
O=CC1OC(=O)C2=CC(O)=C(O)C(O)=C2C3=C(O)C(O)=C(O)C=C3C(=O)OC1C4OC(=O)C5=CC(O)=C(O)C(O)=C5C6=C(O)C(O)=C(O)C=C6C(=O)OCC4O
Other Names for this Substance
- D-Glucose, cyclic 2,3:4,6-bis[(1S)-4,4′,5,5′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-dicarboxylate]
- Glucopyranose, cyclic 2,3:4,6-bis(4,4′,5,5′,6,6′-hexahydroxydiphenate), α-D-
- Pedunculagin
- D-Glucose, cyclic 2,3:4,6-bis(4,4′,5,5′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-dicarboxylate), [2(S),4(S)]-
- 7H-Dibenzo[g,i][1,5]dioxacycloundecin, D-glucose deriv.
