Basic information
- CAS
169397-84-6- Standard SMILES
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(CO)C5CCC43C)C2C1- InChIKey
OEFVOSBEQLVVEZ-UHFFFAOYSA-N- Molecular formula
- C47H76O18
- Average molar mass
- 929.1 g/mol
- Monoisotopic mass
- 928.50316557
Overview
Medicoside E is a triterpenoid saponin.
Names & identifiers
- Preferred name
- Medicoside E
- IUPAC
- [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Names & synonyms
Medicoside ECHEBI:186216[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Database identifiers
- CAS
169397-84-6- PubChem CID
- 14101174
- ChEBI
CHEBI:186216
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 295 Ų
- Hydrogen bond donors
- 11
- Hydrogen bond acceptors
- 18
- Rotatable bonds
- 10
- Heavy atoms
- 65
- Formal charge
- 0
- Complexity
- 1,770
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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