psi-Caudoside
Basic information
- CAS
559-58-0- Standard SMILES
COC1C[C@@H](O[C@H]2CC[C@]3(C)C4C(=O)[C@@H](O)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@@H]3C2)OC(C)[C@H]1O- InChIKey
NHHVCMQEIZXJDB-RSKCUQLVSA-N- Molecular formula
- C30H44O9
- Average molar mass
- 548.7 g/mol
- Monoisotopic mass
- 548.29853298
Names & identifiers
- Preferred name
- psi-Caudoside
- IUPAC
- 3-[(3S,5R,10S,12S,13S,14S,17R)-12,14-dihydroxy-3-[(2S,5R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
- English name
- 3β-[(3-O-Methyl-2,6-dideoxy-α-L-arabino-hexopyranosyl)oxy]-12β,14-dihydroxy-11-oxo-5β-card-20(22)-enolide
- Molecular formula
- C30H44O9
- Molecular weight
- 548.67
Names & synonyms
psi-CaudosidePseudocaudoside559-58-0DTXSID50204490Card-20(22)-enolide, 3-((2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy)-12,14-dihydroxy-11-oxo-, (3-beta,5-beta,12-beta)-Pseudocaudoside (8CI)RefChem:375789DTXCID50126981(8xi,9xi)-3beta-[(2,6-Dideoxy-3-O-methyl-alpha-D-glycero-hexopyranosyl)oxy]-12beta,14-dihydroxy-11-oxo-5beta-card-20(22)-enolide3β-[(3-O-Methyl-2,6-dideoxy-β-D-arabino-hexopyranosyl)oxy]-12β,14-dihydroxy-11-oxo-5β-card-20(22)-enolideCard-20(22)-enolide, 3-[(2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranosyl)oxy]-12,14-dihydroxy-11-oxo-, (3β,5β,12β)- (9CI)
Database identifiers
- CAS
559-58-0- PubChem CID
- 11214
- DTXSID
DTXSID50204490
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 4
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 1,040
Physicochemical properties
- Melting point
- 229 · 229-234 °C
- Boiling point
- 730.1 · 730.1±60.0 °C(Predicted)
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- pka
- 12.29 · 12.29±0.70(Predicted)
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Related reactions
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Compound notes
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