CAS Registry Number®
23094-71-5
CAS Name
Chebulagic acid
Molecular Formula
C41H30O27
Molecular Mass
954.66
Compound Properties
-
Melting Point (1)
>300 °C
Source(s)
- (1) Reddy, K. K.; Indian Journal of Chemistry, (1965), 3(3), 129-31, CAplus
Other Names and Identifiers
InChI
InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)49)35(56)68-41-34-33-31(64-39(60)12(6-19(47)48)22-23-11(38(59)67-34)5-17(46)27(52)32(23)65-40(61)30(22)55)18(63-41)7-62-36(57)9-3-15(44)25(50)28(53)20(9)21-10(37(58)66-33)4-16(45)26(51)29(21)54/h1-5,12,18,22,30-31,33-34,41-46,49-55H,6-7H2,(H,47,48)
InChIKey
InChIKey=HGJXAVROWQLCTP-UHFFFAOYSA-N
SMILES
C(C(O)=O)C1C2C=3C(C(=O)OC4C5C(OC1=O)C(OC4OC(=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)C3OC(=O)C2O
Canonical SMILES
O=C(O)CC1C(=O)OC2C3OC(OC(=O)C4=CC(O)=C(O)C(O)=C4)C(OC(=O)C5=CC(O)=C(O)C=6OC(=O)C(O)C1C65)C2OC(=O)C7=CC(O)=C(O)C(O)=C7C=8C(O)=C(O)C(O)=CC8C(=O)OC3
Other Names for this Substance
- β-D-Glucopyranose, cyclic 3,6-[(1R)-4,4′,5,5′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-dicarboxylate] 1-(3,4,5-trihydroxybenzoate), cyclic 2→2:4→1-ester with (2S)-2-[(3S,4S)-5-carboxy-3,4-dihydro-3,7,8-trihydroxy-2-oxo-2H-1-benzopyran-4-yl]butanedioic acid
- β-D-Glucopyranose, cyclic 3,6-[(1R)-4,4′,5,5′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-dicarboxylate] 1-(3,4,5-trihydroxybenzoate), cyclic 2→5:4→1-ester with (2S)-[(3S,4S)-5-carboxy-3,4-dihydro-3,7,8-trihydroxy-2-oxo-2H-1-benzopyran-4-yl]butanedioic acid
- Chebulagic acid
- β-D-Glucopyranose, cyclic 3,6-[(1R)-4,4′,5,5′,6,6′-hexahydroxy[1,1′-biphenyl]-2,2′-dicarboxylate] 1-(3,4,5-trihydroxybenzoate), cyclic 2→2:4→1-ester with (2S)-[(3S,4S)-5-carboxy-3,4-dihydro-3,7,8-trihydroxy-2-oxo-2H-1-benzopyran-4-yl]butanedioic acid
- 10,24-(Epoxymethano)-11H-dibenzo[8,9:10,11][1,6]dioxacyclododecino[2,3-d]pyrano[4,3,2-ij][2,6]benzodioxacycloundecin, β-D-glucopyranose deriv.
Deleted or Replaced CAS Registry Numbers
19293-38-0
