Basic information
- CAS
316157-19-4- Standard SMILES
CC(=O)OC1C(OC(=O)/C=C/c2ccccc2)C2(CO)C(OC(C)=O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7OC7OC(C)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C- InChIKey
WMDYPPZNMOEMLX-KNTRCKAVSA-N- Molecular formula
- C66H96O27
- Average molar mass
- 1,321.4 g/mol
- Monoisotopic mass
- 1,320.61389778
Overview
Assamsaponin J has been reported in Camellia sinensis with data available.
Names & identifiers
- Preferred name
- Assamsaponin J
- IUPAC
- 6-[[8,10-diacetyloxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(E)-3-phenylprop-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Names & synonyms
Assamsaponin J
Database identifiers
- CAS
316157-19-4- PubChem CID
- 131752002
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 413 Ų
- Hydrogen bond donors
- 12
- Hydrogen bond acceptors
- 27
- Rotatable bonds
- 19
- Heavy atoms
- 93
- Formal charge
- 0
- Complexity
- 2,740
Experimental & physicochemical properties
Melting Point200.2 - 201 °C
Physical DescriptionSolid
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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