14-(Alanyloxy)-3-hydroxycard-20(22)-enolide
Basic information
- CAS
81130-95-2- Standard SMILES
C[C@@H](N)C(=O)OC12CC[C@H](C3=CC(=O)OC3)[C@@]1(C)CC[C@H]1[C@H]2CCC2CC(O)CC[C@@]21C- InChIKey
WNXQKMQRLMCQAB-SNRKHKAVSA-N- Molecular formula
- C26H39NO5
- Average molar mass
- 445.6 g/mol
- Monoisotopic mass
- 445.28282334
Names & identifiers
- Preferred name
- 14-(Alanyloxy)-3-hydroxycard-20(22)-enolide
- IUPAC
- [(8R,9S,10S,13R,17R)-3-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-yl] (2R)-2-aminopropanoate
Names & synonyms
81130-95-2DTXSID60100180314-(Alanyloxy)-3-hydroxycard-20(22)-enolideRefChem:1057500DTXCID401428744Digitoxigenin-3-beta-D-alanyl ester3-beta,14-Dihydroxy-5-beta-card-20(22)-enolide 3-ester with D-alanine5-beta-Card-20(22)-enolide, 3-beta,14-dihydroxy-, 3-(2-aminopropionate) (ester), D-(14xi)-14-(D-Alanyloxy)-3-hydroxycard-20(22)-enolide
Database identifiers
- CAS
81130-95-2- PubChem CID
- 3033686
- DTXSID
DTXSID601001803
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 98.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 840
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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