Basic information
- CAS
21515-43-5- Standard SMILES
C[C@]12CCC3C(CC[C@]4(O)C[C@@H](OC(=O)c5cccnc5)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1- InChIKey
KZDOGGYMASNQGM-DLYQOUECSA-N- Molecular formula
- C29H35NO7
- Average molar mass
- 509.6 g/mol
- Monoisotopic mass
- 509.24135246
Names & identifiers
- Preferred name
- Strophanthidin-3-nicotinate
- IUPAC
- [(3S,5S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] pyridine-3-carboxylate
Names & synonyms
Go 2616Strophanthidin-3-nicotinateBRN 0070085Nicotinic acid, ester with strophanthidin5-beta-Card-20(22)-enolide, 19-oxo-3-beta,5,14-trihydroxy-, 3-nicotinate(3-beta,5-beta)-5,14-Dihydroxy-19-oxo-3-((3-pyridinylcarbonyl)oxy)card-20(22)-enolideCard-20(22)-enolide, 5,14-dihydroxy-19-oxo-3-((3-pyridinylcarbonyl)oxy)-, (3-beta,5-beta)-21515-43-54-22-00-00385 (Beilstein Handbook Reference)RefChem:382323DTXSID909441265,14-Dihydroxy-19-oxo-3-[(pyridine-3-carbonyl)oxy]card-20(22)-enolide
Show more names
(8xi,9xi)-5,14-Dihydroxy-19-oxo-3beta-[(pyridine-3-carbonyl)oxy]-5beta-card-20(22)-enolide
Database identifiers
- CAS
21515-43-5- PubChem CID
- 30672
- DTXSID
DTXSID90944126
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 123 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 1,010
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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