methyl (3S,4S,5S,6S)-6-chloro-3,4,5-trihydroxy-1-cyclohexene-1-carboxylate
Basic information
- CAS
200335-68-8- Standard SMILES
COC(=O)C1=C[C@H](O)[C@H](O)[C@H](O)[C@H]1Cl- InChIKey
AEDMWQPFIPNFCS-ZTYPAOSTSA-N- Molecular formula
- C8H11ClO5
- Average molar mass
- 222.62 g/mol
Overview
(-)-Pericosine A is a carbonyl compound.
Names & identifiers
- Preferred name
- methyl (3S,4S,5S,6S)-6-chloro-3,4,5-trihydroxy-1-cyclohexene-1-carboxylate
- IUPAC
- methyl (3S,4S,5S,6S)-6-chloro-3,4,5-trihydroxycyclohexene-1-carboxylate
- English name
- PERICOSINE A
- Molecular formula
- C8H11ClO5
- Molecular weight
- 222.62
Names & synonyms
methyl (3s,4s,5s,6s)-6-chloro-3,4,5-trihydroxy-1-cyclohexene-1-carboxylateRefChem:67927Pericosine A(-)-Pericosine Amethyl (3S,4S,5S,6S)-6-chloro-3,4,5-trihydroxycyclohexene-1-carboxylate200335-68-8orb1692753SCHEMBL20711492CHEBI:200006HY-N8473AKOS040755925CS-0144647
Show more names
1-Cyclohexene-1-carboxylic acid, 6-chloro-3,4,5-trihydroxy-, methyl ester, (3S,4S,5S,6S)-
T37594
Database identifiers
- CAS
200335-68-8- ChEBI
CHEBI:200006- Nikkaji
- J2.508.290G
Properties
Computed structural properties
- XLogP
- -1.2
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 264
Physicochemical properties
- Boiling point
- 367 · 367.0±42.0 °C(Predicted)
- Density
- 1.52 · 1.52±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- Dichloromethane: soluble,DMSO: soluble,Ethanol: soluble,Methanol: soluble
- form
- A solid
- pka
- 12.77 · 12.77±0.70(Predicted)
- HS Code
- 29419000 · 29419000
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 29419000
Chemistry & industry
Applications
UsesPericosine A ((+)-Pericosine A) is a topoisomerase II (Topoisomerase II) inhibitor that can be isolated from the Periconia byssoides strain. Pericosine A has significant antitumor activity in vitro and in vivo and can be used in cancer research. Pericosine A also inhibits the protein kinase epidermal growth factor receptor[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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