Basic information
- CAS
9007-56-1- Standard SMILES
COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O- InChIKey
ITKDSJDYFJAVTJ-UHFFFAOYSA-N- Molecular formula
- C42H66O17
- Average molar mass
- 843 g/mol
- Monoisotopic mass
- 842.43000063
Overview
Echugin has been reported in Beaumontia murtonii with data available.
Names & identifiers
- Preferred name
- 3-((Hexopyranosyl-(1->6)hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl)oxy)-14-hydroxycard-20(22)-enolide
- IUPAC
- 3-[14-hydroxy-3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-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
DTXSID1010091333-((Hexopyranosyl-(1->6)hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl)oxy)-14-hydroxycard-20(22)-enolide3-{[Hexopyranosyl-(1->6)hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl]oxy}-14-hydroxycard-20(22)-enolideRefChem:1066338DTXCID601435959EchuginC42H66O17JAA007563-[14-hydroxy-3-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Database identifiers
- CAS
9007-56-1- PubChem CID
- 202243
- DTXSID
DTXSID101009133
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 253 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 10
- Heavy atoms
- 59
- Formal charge
- 0
- Complexity
- 1,530
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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