Avenacin B-2

HCID 441908

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Basic information

CAS: 90547-93-6
Standard SMILES: CC1(C)[C@@H](O[C@@H]2OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C[C@H]4O[C@]45[C@@H]4C[C@@](C)(C=O)[C@@H](OC(=O)c6ccccc6)C[C@]4(C)[C@@H](O)C[C@@]5(C)[C@]3(C)CC[C@@H]12
InChIKey: RTMPAEPNXWUCGZ-ITFDNFFVSA-N
Molecular formula: C54H80O20
Average molar mass: 1,049.2 g/mol
Monoisotopic mass: 1,048.52429494

Overview

Avenacin B-2 is a triterpenoid.

Names & identifiers

Preferred name: Avenacin B-2
IUPAC: [(1S,3R,5R,6R,9S,11R,14R,15S,17S,18S,20S,21R,23R)-21-formyl-17-hydroxy-9-[(2S,3R,4S,5S)-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6,10,10,14,15,18,21-heptamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-20-yl] benzoate

Names & synonyms

Avenacin B-290547-93-6[(1S,3R,5R,6R,9S,11R,14R,15S,17S,18S,20S,21R,23R)-21-formyl-17-hydroxy-9-[(2S,3R,4S,5S)-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6,10,10,14,15,18,21-heptamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-20-yl] benzoateC08927CHEBI:2936DTXSID60331665Q271058913beta-{[beta-D-Glucopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl]oxy}-16beta-hydroxy-30-oxo-12beta-12,13-epoxyoleanan-21beta-yl benzoate

Database identifiers

CAS: 90547-93-6
PubChem CID: 441908
DTXSID: DTXSID60331665
ChEBI: CHEBI:2936
Nikkaji: J1.348.258F

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 314 Å²
Hydrogen bond donors: 10
Hydrogen bond acceptors: 20
Rotatable bonds: 12
Heavy atoms: 74
Formal charge: 0
Complexity: 2,060

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Compound notes

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