Basic information
- CAS
6251-64-5- Standard SMILES
CC1OC(O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C(O)C(O)C1O- InChIKey
LPMXVESGRSUGHW-PCCRTPNOSA-N- Molecular formula
- C29H44O12
- Average molar mass
- 584.7 g/mol
- Monoisotopic mass
- 584.28327683
Overview
3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(3,4,5-trihydroxy-6-methyl-2-oxanyl)oxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one is a cardenolide glycoside.
Names & identifiers
- Preferred name
- Acolongifloroside K
- IUPAC
- 3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Names & synonyms
Acolongifloroside KBSPBio_000992SCHEMBL21960068CHEBI:124913HMS1792B13HMS1990B13HMS3403B13NSC152149NSC173717NSC-152149NSC-173717NCGC00163473-02
Show more names
NCGC00163473-03NCGC00163473-04NCI60_001069BRD-A67552019-001-02-2Q272152313-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(3,4,5-trihydroxy-6-methyl-2-oxanyl)oxy]-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Database identifiers
- CAS
6251-64-5- PubChem CID
- 289840
- ChEBI
CHEBI:124913
Properties
Computed structural properties
- XLogP
- -1.7
- Topological polar surface area
- 207 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 4
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 1,080
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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