Glycine, N-(aminoacetyl)-, 3-ester with 3-beta,14-dihydroxy-5-beta-card-20(22)-enolide
Basic information
- CAS
42716-86-9- Standard SMILES
C[C@]12CC[C@H](OC(=O)CNC(=O)CN)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O- InChIKey
XHKRUTRVYSJRGI-QYWLGFMRSA-N- Molecular formula
- C27H40N2O6
- Average molar mass
- 488.6 g/mol
- Monoisotopic mass
- 488.288637
Names & identifiers
- Preferred name
- Glycine, N-(aminoacetyl)-, 3-ester with 3-beta,14-dihydroxy-5-beta-card-20(22)-enolide
- IUPAC
- [(3S,5R,8R,9S,10S,13R,14S,17R)-14-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-3-yl] 2-[(2-aminoacetyl)amino]acetate
Names & synonyms
Digitoxigenin-3-beta-N-glycylglycyl ester42716-86-9Glycine, N-(aminoacetyl)-, 3-ester with 3-beta,14-dihydroxy-5-beta-card-20(22)-enolideRefChem:346509DTXSID709626463-{[N-(2-Amino-1-hydroxyethylidene)glycyl]oxy}-14-hydroxycard-20(22)-enolide3beta-{[N-(2-Amino-1-hydroxyethylidene)glycyl]oxy}-14-hydroxy-5beta-card-20(22)-enolide
Database identifiers
- CAS
42716-86-9- PubChem CID
- 3039239
- DTXSID
DTXSID70962646- Nikkaji
- J75.677F
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 128 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 935
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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