Basic information
- CAS
23094-71-5- Standard SMILES
O=C(O)C[C@@H]1C(=O)OC2[C@H]3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@@H]2[C@@H](OC(=O)c2cc(O)c(O)c4c2[C@H]1[C@H](O)C(=O)O4)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O3- InChIKey
HGJXAVROWQLCTP-VMXBZOPGSA-N- Molecular formula
- C41H30O27
- Average molar mass
- 954.7 g/mol
- Monoisotopic mass
- 954.09744568
Names & identifiers
- Preferred name
- 2-[(4R,5S,7R,25S,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid
- IUPAC
- 2-[(4R,5S,7R,25S,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acid
- English name
- chebulagic acid
- Molecular formula
- C41H30O27
- Molecular weight
- 954.66
Names & synonyms
UNII-JW8L3F5IW9NSC 342674CHEBULAGIC ACID [USP-RS]2-[(4R,5S,7R,25S,29S,30S,31S)-13,14,15,18,19,20,31,35,36-nonahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-29-yl]acetic acidbeta-D-Glucopyranose, cyclic 3,6-(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 (5-carboxy-3,4-dihydro-3,7,8-trihydroxy-2-oxo-2H-1-benzopyran-4-yl)butanedioic acid, stereoisomer1-ester with(2S)-[(3S,4S)-5-carboxy-3,4-dihydro-3,7,8-trihydroxy-2-oxo-2H-1-benzopyran-4-yl]butanedioicacid5:4®Jorellic acidchebulagic acidChebulagic acid-RMChebulagic Acid (25 mg)CHEBULAGIC ACID(RG) 5mgCHEBULAGIC ACID(RG) 10mg
Show more names
Chebulagic acid (6CI, 7CI)
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 447 Ų
- Hydrogen bond donors
- 13
- Hydrogen bond acceptors
- 27
- Rotatable bonds
- 5
- Heavy atoms
- 68
- Formal charge
- 0
- Complexity
- 1,970
Physicochemical properties
- Melting point
- 300 ℃ · >300℃
- Boiling point
- 1610.6 · 1610.6±65.0 °C(Predicted)
- Density
- 2.13 · 2.13
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 100 mg/mL · DMSO : 100 mg/mL (104.75 mM; Need ultrasonic)
- form
- Solid
- pka
- 4.12 · 4.12±0.10(Predicted)
- color
- Beige
- Major Application
- food and beverages
- InChIKey
- HGJXAVROWQLCTP-BVTGIWGTSA-N
- FDA UNII
- 8 L3F5IW9 · JW8L3F5IW9
- UNSPSC Code
- 85151701 · 85151701
- NACRES
- 24 · NA.24
- WGK Germany
- 3 · 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesRefer to the productμs Certificate of Analysis for more information on a suitable instrument technique. Contact Technical Service for further support.
Preparation methods
PreparationCrude chebulagic acid extracts from these fruits are usually extracted using Soxhlet extraction or reflux methods before purification using column chromatography and High-Performance Liquid Chromatography (HPLC).
Suppliers102 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
成都普瑞法科技开发有限公司+86-028-82633397 18982077548 · [email protected]
南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]
銘瑞集團有限公司17318633522 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
上海纯优生物科技有限公司15921393123 18302135232 · [email protected]
成都埃法生物科技有限公司028-028-85142057 19983342022 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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