Basic information
- CAS
121709-66-8- Standard SMILES
CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OCC(O)(CO)C6O)C(C)(C)C5CCC43C)C2C1- InChIKey
RETHOWGCGNZYSL-UHFFFAOYSA-N- Molecular formula
- C41H62O14
- Average molar mass
- 778.9 g/mol
- Monoisotopic mass
- 778.41395665
Overview
Apioglycyrrhizin has been reported in Glycyrrhiza glabra with data available.
Names & identifiers
- Preferred name
- Apioglycyrrhizin
- IUPAC
- 6-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
- English name
- apioglycyrrhizin
- Molecular formula
- C41H62O14
- Molecular weight
- 778.93
Names & synonyms
Apioglycyrrhizin121709-66-86-[(11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy]-5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid6-((11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl)oxy)-5-(3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)oxy-3,4-dihydroxyoxane-2-carboxylic acidRefChem:1134143-O-(beta-D-Apiofuranosyl(1-2)-beta-D-glucuronopyranosyl)glycyrrhetic acidDTXSID7092393929-Hydroxy-11,29-dioxoolean-12-en-3-yl 2-O-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]hexopyranosiduronic acid(20S)-3β-[(2-O-D-Apio-β-D-furanosyl-α-D-glucopyranuronosyl)oxy]-11-oxoolean-12-en-30-oic acidβ-D-Glucopyranosiduronic acid, (3β,20β)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-D-apio-β-D-furanosyl-
Database identifiers
- CAS
121709-66-8- PubChem CID
- 195343
- DTXSID
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 230 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 7
- Heavy atoms
- 55
- Formal charge
- 0
- Complexity
- 1,610
Physicochemical properties
- Boiling point
- 919.1 · 919.1±65.0 °C(Predicted)
- Density
- 1.38 · 1.38±0.1 g/cm3(Predicted)
- pka
- 2.76 · 2.76±0.70(Predicted)
Chemistry & industry
Suppliers3 total
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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