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Basic information
- CAS
97142-20-6- Standard SMILES
COC(=O)C1OC(C)(C)OC12CC[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C- InChIKey
LWQQNBKTKLISOW-BUNGJMLPSA-N- Molecular formula
- C25H34O6
- Average molar mass
- 430.5 g/mol
- Monoisotopic mass
- 430.2355388
Names & identifiers
- Preferred name
- methyl (8'S,9'S,10'R,11'S,13'S,14'S)-11'-hydroxy-2,2,10',13'-tetramethyl-3'-oxospiro[1,3-dioxolane-5,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-4-carboxylate
- IUPAC
- methyl (8'S,9'S,10'R,11'S,13'S,14'S)-11'-hydroxy-2,2,10',13'-tetramethyl-3'-oxospiro[1,3-dioxolane-5,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-4-carboxylate
Names & synonyms
97142-20-6Pregna-1,4-dien-21-oic acid, 11-hydroxy-17,20-((1- methylethylidene)bis(oxy))-3-oxo-, methyl ester, (11beta,20S)-
Database identifiers
- CAS
97142-20-6- PubChem CID
- 176604
Properties
Computed structural propertiesFilling in
- XLogP
- 3
- Topological polar surface area
- 82.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 888
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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