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Molecule
Chebulinic Acid
CAS: 18942-26-2 · C41H32O27
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 18942-26-2
- Molecular Formula
- C41H32O27
- Molecular Mass
- 956.68 g/mol
Identifiers
CAS Registry Number
18942-26-2
SMILES
O=C(O)C[C@@H]1C(=O)O[C@H]2C(OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](OC(=O)c3cc(O)c(O)c4c3[C@H]1[C@@H](O)C(=O)O4)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O[C@@H]2COC(=O)c1cc(O)c(O)c(O)c1
InChI Key
YGVHOSGNOYKRIH-REKMSKHASA-N
InChI
InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22+,24-,30+,31+,33?,34+,41-/m0/s1
Names and Synonyms
- Chebulinic Acid Common Name
- β-D-Glucopyranose, 1,3,6-tris(3,4,5-trihydroxybenzoate), cyclic 2→2:4→1-ester with (2S)-[(3R,4S)-5-carboxy-3,4-dihydro-3,7,8-trihydroxy-2-oxo-2H-1-benzopyran-4-yl]butanedioic acid Synonym
- 7,11-Methanopyrano[4,3,2-kl][2,5,8]benzotrioxacyclotridecin, β-D-glucopyranose deriv. Synonym
- Chebulinic acid Synonym
- Eutannin Synonym
- NSC 69862 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 956.68 g/mol | CAS Common Chemistry |
| 956.6800000000004 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1C(=O)OC2C(OC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C4=CC(O)=C(O)C=5OC(=O)C(O)C1C54)C2OC(=O)C6=CC(O)=C(O)C(O)=C6)COC(=O)C7=CC(O)=C(O)C(O)=C7 | CAS Common Chemistry |
| InChI | InChI=1S/C41H32O27/c42-15-1-10(2-16(43)26(15)51)35(56)62-9-22-31-33(66-36(57)11-3-17(44)27(52)18(45)4-11)34(41(63-22)68-37(58)12-5-19(46)28(53)20(47)6-12)67-38(59)13-7-21(48)29(54)32-25(13)24(30(55)40(61)65-32)14(8-23(49)50)39(60)64-31/h1-7,14,22,24,30-31,33-34,41-48,51-55H,8-9H2,(H,49,50)/t14-,22+,24-,30+,31+,33?,34+,41-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YGVHOSGNOYKRIH-REKMSKHASA-N | CAS Common Chemistry |
| Name | Chebulinic acid | CAS Common Chemistry |
| Heavy Atom Count | 68 | RDKit |
| Hydrogen Bond Acceptors | 26 | RDKit |
| Hydrogen Bond Donors | 13 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 447.0900000000001 Ų | RDKit |
| 447.09 Ų | RDKit | |
| LogP | 0.017899999999998972 | RDKit |
| 0.0179 | RDKit | |
| Molar Refractivity | 206.8523999999999 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2439 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 956.1130957640003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 956.68 g/mol. Edit any field — others recompute live.
