Basic information
- CAS
386223-76-3- Standard SMILES
CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5C(O)CC43C)C2C1C- InChIKey
SOOVZDUBVGGAAJ-UHFFFAOYSA-N- Molecular formula
- C48H78O19
- Average molar mass
- 959.1 g/mol
- Monoisotopic mass
- 958.51373025
Names & identifiers
- Preferred name
- (+)-Centellasaponin C
- IUPAC
- [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 8,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
Names & synonyms
(+)-Centellasaponin CSCHEMBL30286642
Database identifiers
- CAS
386223-76-3- PubChem CID
- 85348461
Properties
Computed structural properties
- XLogP
- -0.6
- Topological polar surface area
- 315 Ų
- Hydrogen bond donors
- 12
- Hydrogen bond acceptors
- 19
- Rotatable bonds
- 9
- Heavy atoms
- 67
- Formal charge
- 0
- Complexity
- 1,840
Experimental & physicochemical properties
Melting Point209 - 210 °C
Physical DescriptionSolid
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…