Acetylmarinobufogenin
Basic information
- CAS
4029-68-9- Standard SMILES
CC(=O)OC1CCC2(C)C3CCC4(C)C(c5ccc(=O)oc5)CC5OC54C3CCC2(O)C1- InChIKey
SMEFDRPJDZWFRJ-UHFFFAOYSA-N- Molecular formula
- C26H34O6
- Average molar mass
- 442.5 g/mol
- Monoisotopic mass
- 442.2355388
Names & identifiers
- Preferred name
- Acetylmarinobufogenin
- IUPAC
- [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
Acetylmarinobufogenin3-(acetyloxy)-5-hydroxy-14,15-epoxybufa-20,22-dienolideNeuro_000067DTXSID30960724SMEFDRPJDZWFRJ-UHFFFAOYSA-NNSC135687NSC-135687NCI60_0007965.beta.-Bufa-20, 14,15.beta.-epoxy-3.beta.,5-dihydroxy-, 3-acetateBufa-20, 3-(acetyloxy)-14,15-epoxy-5-hydroxy-, (3.beta.,5.beta.,15.beta.)-5a-Hydroxy-9a,11a-dimethyl-1-(2-oxo-2H-pyran-5-yl)hexadecahydronaphtho[1',2':6,7]indeno[1,7a-b]oxiren-7-yl acetate #
Database identifiers
- CAS
4029-68-9- PubChem CID
- 282302
- DTXSID
DTXSID30960724
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
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Compound notes
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