Basic information
- CAS
4029-68-9- Standard SMILES
CC(=O)O[C@H]1CC[C@]2(C)C3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)C[C@H]5O[C@]54C3CC[C@]2(O)C1- InChIKey
SMEFDRPJDZWFRJ-BEUCWVFZSA-N- Molecular formula
- C26H34O6
- Average molar mass
- 442.5 g/mol
- Monoisotopic mass
- 442.2355388
Names & identifiers
- Preferred name
- Acetylmarinobufagin
- IUPAC
- [(2S,4R,6R,7R,11R,14S,16S)-16-hydroxy-7,11-dimethyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-14-yl] acetate
Names & synonyms
AcetylmarinobufaginMarinobufagin, 3-acetyl-NSC 1356873-beta,5-Dihydroxy-14,15-beta-epoxy-5-beta-bufa-20,22-dienolide 3-acetate5-beta-BUFA-20,22-DIENOLIDE, 3-beta,5-DIHYDROXY-14,15-beta-EPOXY-, 3-ACETATE5beta-Bufa-20,22-dienolide, 14,15beta-epoxy-3beta,5-dihydroxy-, 3-acetateBufa-20,22-dienolide, 3-(acetyloxy)-14,15-epoxy-5-hydroxy-, (3beta,5beta,15beta)-5.beta.-Bufa-20,22-dienolide, 14,15.beta.-epoxy-3.beta.,5-dihydroxy-, 3-acetateBufa-20,22-dienolide, 3-(acetyloxy)-14,15-epoxy-5-hydroxy-, (3.beta.,5.beta.,15.beta.)-RefChem:3170223-.beta.,5-Dihydroxy-14,15-.beta.-epoxy-5-.beta.-bufa-20,22-dienolide 3-acetate5-.beta.-Bufa-20,22-dienolide, 3-.beta.,5-dihydroxy-14,15-.beta.-epoxy-, 3-acetate
Show more names
5beta-Bufa-20,22-dienolide, 14,15beta-epoxy-3beta,5-dihydroxy-, 3-acetate (8CI)Bufa-20,22-dienolide, 3-(acetyloxy)-14,15-epoxy-5-hydroxy-, (3beta,5beta,15beta)-(9CI)4029-68-9
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 85.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 939
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…