Aculeoside B

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Basic information

CAS: 214056-88-9
Standard SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@@H]2C[C@H](O)CC3=CC[C@H]4[C@@H]5C[C@@H]6O[C@@]7(OC[C@H](C)C[C@@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](C)[C@@H]6[C@@]5(C)CC[C@@H]4[C@]32C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIKey: YWDANXPOTPLHIH-IWCGVCDDSA-N
Molecular formula: C57H88O27
Average molar mass: 1,205.3 g/mol
Monoisotopic mass: 1,204.55129753

Overview

Aculeoside B has been reported in Ruscus aculeatus with data available.

Names & identifiers

Preferred name: Aculeoside B
IUPAC: [(2R,3S,4S,5R,6R)-3,4-diacetyloxy-5-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[(1S,2S,3'S,4S,5'R,6S,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethyl-3'-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-2-yl]methyl acetate

Names & synonyms

Aculeoside B214056-88-9RefChem:109599((2R,3S,4S,5R,6R)-3,4-diacetyloxy-5-((2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-6-((1S,2S,3'S,4S,5'R,6S,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-5',7,9,13-tetramethyl-3'-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-ene-6,2'-oxane)-14-yl)oxyoxan-2-yl)methyl acetate(-)-Aculeoside BCHEMBL504592beta-D-Galactopyranoside, (1beta,3beta,23S,25R)-23-(beta-D-glucopyranosyloxy)-3-hydroxyspirost-5-en-1-yl O-beta-D-glucopyranosyl-(1-3)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-, 3,4,6-triacetate

Database identifiers

CAS: 214056-88-9
PubChem CID: 154169
ChEMBL: CHEMBL504592
Nikkaji: J1.006.125C

Properties

Computed structural properties

XLogP: -1
Topological polar surface area: 394 Å²
Hydrogen bond donors: 11
Hydrogen bond acceptors: 27
Rotatable bonds: 17
Heavy atoms: 84
Formal charge: 0
Complexity: 2,370

Related reactions

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Compound notes

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