Basic information
- CAS
3080-19-1- Standard SMILES
C[C@H]1O[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H](O)[C@H](O)[C@@H]1O- InChIKey
WQMLFJWIKARBFW-DWWCTUHQSA-N- Molecular formula
- C29H44O8
- Average molar mass
- 520.7 g/mol
- Monoisotopic mass
- 520.30361836
Overview
Ascleposid has been reported in Calotropis procera with data available.
Names & identifiers
- Preferred name
- Ascleposid
- IUPAC
- 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2S,3R,4R,5S,6R)-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
- English name
- 3β-[(6-Deoxy-α-D-allopyranosyl)oxy]-14-hydroxy-5α-card-20(22)-enolide
- Molecular formula
- C29H44O8
- Molecular weight
- 520.66
Names & synonyms
AscleposidRefChem:10772803-((3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-((2S,3R,4R,5S,6R)-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-oneCard-20(22)-enolide, 3-((6-deoxy-alpha-D-allopyranosyl)oxy)-14-hydroxy-, (3-beta,5-alpha)-SCHEMBL29813242DTXSID009530073-[(6-Deoxyhexopyranosyl)oxy]-14-hydroxycard-20(22)-enolide3beta-[(6-Deoxy-alpha-D-allopyranosyl)oxy]-14-hydroxy-5beta-card-20(22)-enolideAscleposide3β-[(6-Deoxy-α-D-allopyranosyl)oxy]-14-hydroxy-5α-card-20(22)-enolideCard-20(22)-enolide, 3-[(6-deoxy-α-D-allopyranosyl)oxy]-14-hydroxy-, (3β,5α)-
Database identifiers
- CAS
3080-19-1- PubChem CID
- 201003
- DTXSID
DTXSID00953007
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 952
Physicochemical properties
- Melting point
- 243 · 243-249 °C(Solv: methanol (67-56-1); ethyl ether (60-29-7))
- Boiling point
- 694.6 · 694.6±55.0 °C(Predicted)
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- pka
- 13.04 · 13.04±0.70(Predicted)
- EWG's Food Scores
- 1 · 1
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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