3-(Hexopyranosyloxy)-14,16-dihydroxycard-20(22)-enolide
Basic information
- CAS
32077-87-5- Standard SMILES
C[C@]12CC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@@H](O)CC12O- InChIKey
IUJWXPVDZQGUQU-HPKTWBGSSA-N- Molecular formula
- C29H44O10
- Average molar mass
- 552.7 g/mol
- Monoisotopic mass
- 552.2934476
Names & identifiers
- Preferred name
- 3-(Hexopyranosyloxy)-14,16-dihydroxycard-20(22)-enolide
- IUPAC
- 3-[(3S,5R,8R,9S,10S,13R,16S,17R)-14,16-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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
DTXSID609539473-(Hexopyranosyloxy)-14,16-dihydroxycard-20(22)-enolideRefChem:1067161DTXCID90138198332077-87-5Gitorin(14xi)-3beta-(beta-D-Glucopyranosyloxy)-14,16beta-dihydroxy-5beta-card-20(22)-enolide3beta-(beta-D-Glucopyranosyloxy)-14,16beta-dihydroxy-5beta,14beta-carda-20(22)-enolide
Database identifiers
- CAS
32077-87-5- PubChem CID
- 208385
- DTXSID
DTXSID60953947
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 166 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 4
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 1,000
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