22-Methylene-20,22-dihydrodigitoxigenin
Basic information
- CAS
69489-48-1- Standard SMILES
C=C1C(=O)OC[C@H]1[C@H]1CCC2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
NBSKUOHKDWPXAA-HXIBYZCASA-N- Molecular formula
- C24H36O4
- Average molar mass
- 388.5 g/mol
- Monoisotopic mass
- 388.26135963
Overview
RN given refers to (3beta,5beta,20S)-isomer
Names & identifiers
- Preferred name
- 22-Methylene-20,22-dihydrodigitoxigenin
- IUPAC
- (4S)-4-[(3S,5R,8R,9S,10S,13R,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3-methylideneoxolan-2-one
- English name
- 22-methylene-20,22-dihydrodigitoxigenin
- Molecular formula
- C24H36O4
- Molecular weight
- 388.54024
Names & synonyms
22-M-20,22-Ddtg69489-48-122-Methylene-20,22-dihydrodigitoxigeninRefChem:89726(4S)-4-[(3S,5R,8R,9S,10S,13R,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-3-methylideneoxolan-2-oneDTXSID909894363,14-Dihydroxy-22-methylidenecardanolide(14xi)-3beta,14-Dihydroxy-22-methylidene-5beta-cardanolideCardanolide, 3,14-dihydroxy-22-methylene-, (3beta,5beta,20S)-
Database identifiers
- CAS
69489-48-1- PubChem CID
- 129654
- DTXSID
DTXSID90989436
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 703
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Related reactions
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Compound notes
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