Allopregnane-3beta,17alpha,21-triol-20-one 3,21-diacetate

Base Information

• Chemical Name: Allopregnane-3beta,17alpha,21-triol-20-one 3,21-diacetate
• CAS No.: 6003-22-1
• Molecular Formula: C₂₅H₃₈O₆
• Molecular Weight: 434.573
• UNII: U85HY15O9P
• Nikkaji Number: J505.850C
• Wikidata: Q27290824
• Metabolomics Workbench ID: 198479
• Mol file: 6003-22-1.mol

Synonyms:UNII-U85HY15O9P;U85HY15O9P;Allopregnane-3beta,17alpha,21-triol-20-one 3,21-diacetate;6003-22-1;(+)-Allopregnane-3beta,17alpha,21-triol-20-one 3,21-diacetate;5alpha-Pregnan-20-one, 3beta,17,21-trihydroxy-, 3,21-diacetate;Allopregnane-3beta,17alpha,21-triol-20-one 3,21-diacetate [MI];Pregnan-20-one, 3,21-bis(acetyloxy)-17-hydroxy-, (3beta,5alpha)-;5.alpha.-Pregnan-20-one, 3.beta.,17,21-trihydroxy-, 3,21-diacetate;Pregnan-20-one, 3,21-bis(acetyloxy)-17-hydroxy-, (3.beta.,5.alpha.)-;3beta,21-Diacetoxy-17-hydroxy-5alpha-pregnan-20-one;Q27290824;ALLOPREGNANE-3.BETA.,17.ALPHA.,21-TRIOL-20-ONE 3,21-DIACETATE;(+)-ALLOPREGNANE-3.BETA.,17.ALPHA.,21-TRIOL-20-ONE 3,21-DIACETATE;ALLOPREGNANE-3.BETA.,17.ALPHA.,21-TRIOL-20-ONE 3,21-DIACETATE [MI]

Chemical Property of Allopregnane-3beta,17alpha,21-triol-20-one 3,21-diacetate

Chemical Property:

• XLogP3: 4.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 434.26683893
• Heavy Atom Count: 31
• Complexity: 763

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(=O)OCC(=O)C1(CCC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)C)C)C)O
• Isomeric SMILES: CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C)O