Basic information
- CAS
17489-40-6- Standard SMILES
C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3[C@@H](O)C[C@]3(C)[C@@H](C5=CC(=O)OC5)CCC43O)C2)[C@H](O)[C@H](O)[C@H]1O- InChIKey
HFMLTKBZNAPPNY-YKZSPYGYSA-N- Molecular formula
- C29H44O9
- Average molar mass
- 536.7 g/mol
- Monoisotopic mass
- 536.29853298
Names & identifiers
- Preferred name
- Malloside
- IUPAC
- 3-[(3S,5S,8R,9S,10S,11S,13R,17R)-11,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Names & synonyms
Malloside17489-40-6Card-20(22)-enolide, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-11,14-dihydroxy-3-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-11,14-dihydroxycard-20(22)-enolide (3beta,5alpha,11beta)-RefChem:3518113-[(3S,5S,8R,9S,10S,11S,13R,17R)-11,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one3beta-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-11beta,14-dihydroxy-5alpha-card-20(22)-enolideCard-20(22)-enolide, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-11,14-dihydroxy-, (3beta,5alpha,11beta)-
Database identifiers
- CAS
17489-40-6- PubChem CID
- 205115
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 146 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 3
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 985
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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