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Molecule
Chebulagic Acid
CAS: 23094-71-5 · C41H30O27
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 23094-71-5
- Molecular Formula
- C41H30O27
- Molecular Mass
- 954.66 g/mol
Identifiers
CAS Registry Number
23094-71-5
SMILES
O=C(O)CC1C(=O)OC2C3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC2C(OC(=O)c2cc(O)c(O)c4c2C1C(O)C(=O)O4)C(OC(=O)c1cc(O)c(O)c(O)c1)O3
InChI Key
HGJXAVROWQLCTP-UHFFFAOYSA-N
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)
Names and Synonyms
- Chebulagic Acid Common Name
- 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 Synonym
- 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 Synonym
- Chebulagic acid Synonym
- 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 Synonym
- 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. Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 954.66 g/mol | CAS Common Chemistry |
| 954.6640000000004 g/mol | RDKit | |
| 954.664 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chebulagic_acid | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=HGJXAVROWQLCTP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C @ Solvent: Water | CAS Common Chemistry |
| Name | Chebulagic acid | CAS Common Chemistry |
| Heavy Atom Count | 68 | RDKit |
| Hydrogen Bond Acceptors | 26 | RDKit |
| Hydrogen Bond Donors | 13 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 447.0900000000001 Ų | RDKit |
| 447.09 Ų | RDKit | |
| LogP | -0.0017000000000005344 | RDKit |
| -0.0017 | RDKit | |
| Molar Refractivity | 205.8463999999999 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2439 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 954.0974457000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 954.66 g/mol. Edit any field — others recompute live.
