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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]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

HCID 195342
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Basic information

CAS
121687-83-0
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)C(O)C6O)C(C)(C)C5CCC43C)C2C1
InChIKey
DTMJARJUCFBMFR-UHFFFAOYSA-N
Molecular formula
C41H62O14
Average molar mass
778.9 g/mol
Monoisotopic mass
778.41395665

Overview

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]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid has been reported in Glycyrrhiza inflata with data available.

Names & identifiers

Preferred name
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]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
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]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
English name
araboglycyrrhizin
Molecular weight
0

Names & synonyms

29-hydroxy-11,29-dioxoolean-12-en-3-yl 2-o-pentopyranosylhexopyranosiduronic 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]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acidSCHEMBL30375162DTXSID30923930araboglycyrrhizin(20S)-3β-[(2-O-α-L-Arabinopyranosyl-α-D-glucopyranuronosyl)oxy]-11-oxoolean-12-en-30-oic acid

Database identifiers

CAS
121687-83-0
PubChem CID
195342
DTXSID
DTXSID30923930

Properties

Computed structural properties

XLogP
3.5
Topological polar surface area
230 Ų
Hydrogen bond donors
7
Hydrogen bond acceptors
14
Rotatable bonds
6
Heavy atoms
55
Formal charge
0
Complexity
1,600

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