Basic information
- CAS
42716-84-7- Standard SMILES
CC(=O)NCC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@]4(O)C3CC[C@@H]2C1- InChIKey
KQQSYNFZOHWYHT-VHNHFDOCSA-N- Molecular formula
- C27H39NO6
- Average molar mass
- 473.6 g/mol
- Monoisotopic mass
- 473.27773796
Names & identifiers
- Preferred name
- 5-beta-Card-20(22)-enolide, 3-beta,14-dihydroxy-, 3-(acetamidoacetate) (ester)
- IUPAC
- [(3S,5R,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-acetamidoacetate
Names & synonyms
Digitoxigenin 3-acetylaminoacetateDigitoxigenin-3-beta-N-acetylglycyl ester42716-84-73-beta,14-Dihydroxy-5-beta-card-20(22)-enolide 3-ester with N-acetylglycine5-beta-CARD-20(22)-ENOLIDE, 3-beta,14-DIHYDROXY-, 3-(ACETAMIDOACETATE) (ester)RefChem:301344DTXSID1096264514-Hydroxy-3-{[N-(1-hydroxyethylidene)glycyl]oxy}card-20(22)-enolide(8xi,9xi)-14-Hydroxy-3beta-{[N-(1-hydroxyethylidene)glycyl]oxy}-5beta-card-20(22)-enolide
Database identifiers
- CAS
42716-84-7- PubChem CID
- 39243
- DTXSID
DTXSID10962645
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 102 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 915
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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