(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one

Base Information

• Chemical Name: (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one
• CAS No.: 167946-96-5
• Molecular Formula: C27H43 N O4
• DSSTox Substance ID: DTXSID801151765
• Nikkaji Number: J851.081D
• Wikipedia: ORG-21465
• ChEMBL ID: CHEMBL1790261

Synonyms:(2beta,3alpha,5alpha)-3-hydroxy-2-(2,2-dimethylmorpholin-4-yl)pregnane-11,20-dione;ORG 21465;ORG-21465

Chemical Property of (2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-dimethylmorpholino)-3-hydroxy-10,13-dimethylhexadecahydro-11H-cyclopenta[a]phenanthren-11-one

Chemical Property:

• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 445.31920885
• Heavy Atom Count: 32
• Complexity: 795

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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1CCC2C1(CC(=O)C3C2CCC4C3(CC(C(C4)O)N5CCOC(C5)(C)C)C)C
• Isomeric SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOC(C5)(C)C)C)C

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