stronger neominophagen C

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Basic information

CAS: 88863-96-1
Standard SMILES: CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.CSCC[C@H](N)C(=O)O.NCC(=O)O.N[C@@H](CS)C(=O)O
InChIKey: IDQMDQWHGOWMKX-KBBWGOFYSA-N
Molecular formula: C52H85N3O22S2
Average molar mass: 1,168.4 g/mol
Monoisotopic mass: 1,167.50661369

Overview

consists of glycyrrhizin, cysteine, and glycine

Names & identifiers

Preferred name: stronger neominophagen C
IUPAC: (2S,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-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]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid;2-aminoacetic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid;(2R)-2-amino-3-sulfanylpropanoic acid
English name: stronger neominophagen C
Molecular formula: C52H85N3O22S2
Molecular weight: 1168.3682

Names & synonyms

Stronger neominophagen Cstronger neo-minophagen C88863-96-1alpha-D-Glucopyranosiduronic acid, (3beta,20beta)-20-carboxy-11-oxo-30-norolean-12-en-3-yl 2-O-beta-D-glucopyranuronosyl-, mixt. with L-cysteine, glycine and DL-methionineRefChem:186052

Database identifiers

CAS: 88863-96-1
PubChem CID: 174707

Properties

Computed structural properties

Topological polar surface area: 483 Å²
Hydrogen bond donors: 15
Hydrogen bond acceptors: 27
Rotatable bonds: 14
Heavy atoms: 79
Formal charge: 0
Complexity: 1,950

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Compound notes

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