25-Acetoxy-ergosta-3beta,5alpha,6beta-triol

Base Information

• Chemical Name: 25-Acetoxy-ergosta-3beta,5alpha,6beta-triol
• CAS No.: 53866-36-7
• Molecular Formula: C₃₀H₅₂O₅
• Molecular Weight: 492.74
• ChEMBL ID: CHEMBL1762128
• DSSTox Substance ID: DTXSID501189337
• Metabolomics Workbench ID: 34860
• Nikkaji Number: J361.558H
• Wikidata: Q76423543

Synonyms:25-acetoxy-ergosta-3beta,5alpha,6beta-triol;CHEMBL1762128;CHEBI:183537;DTXSID501189337;LMST01031059;53866-36-7;(24S)-24-Methylcholestane-3beta,5alpha,6beta,25-tetrol 25-monoacetate;[(3S,6R)-2,3-dimethyl-6-[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate

Chemical Property of 25-Acetoxy-ergosta-3beta,5alpha,6beta-triol

Chemical Property:

• XLogP3: 6.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 492.38147475
• Heavy Atom Count: 35
• Complexity: 796

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MSDS Files:

Useful:

• Canonical SMILES: CC(CCC(C)C(C)(C)OC(=O)C)C1CCC2C1(CCC3C2CC(C4(C3(CCC(C4)O)C)O)O)C
• Isomeric SMILES: C[C@H](CC[C@H](C)C(C)(C)OC(=O)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C

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