Basic information
- CAS
120593-63-7- Standard SMILES
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCCC3CO3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
GWWSDHCFVLUUTB-WWARCEGRSA-N- Molecular formula
- C16H28O12
- Average molar mass
- 412.39 g/mol
- Monoisotopic mass
- 412.15807632
Overview
inhibitor of lichenase; binds covalently to the side chain of the enzyme at Glu-105 thereby inactivating the enzyme; structure given in first source
Names & identifiers
- Preferred name
- 3,4-Epoxybutyl-beta-cellobioside
- IUPAC
- (2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(oxiran-2-yl)ethoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
- English name
- 3,4-epoxybutyl-beta-cellobioside
- Molecular formula
- C16H28O12
- Molecular weight
- 412.39
Names & synonyms
3,4-Ebcb120593-63-73,4-Epoxybutyl-beta-cellobiosideRefChem:91244(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(oxiran-2-yl)ethoxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triolDTXSID50923477PD1947752-(Oxiran-2-yl)ethyl 4-O-hexopyranosylhexopyranosidebeta-D-Glucopyranoside, 2-oxiranylethyl 4-O-beta-D-glucopyranosyl-2-(oxiran-2-yl)ethyl 4-O-beta-D-glucopyranosyl-beta-D-glucopyranosideβ-D-Glucopyranoside, 2-oxiranylethyl 4-O-β-D-glucopyranosyl- (9CI)
Database identifiers
- CAS
120593-63-7- PubChem CID
- 129231
- DTXSID
DTXSID50923477
Properties
Computed structural properties
- XLogP
- -4.1
- Topological polar surface area
- 191 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 8
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 494
Physicochemical properties
- Boiling point
- 704.749 · 704.749±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.618 · 1.618±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 12.807 · 12.807±0.70(predicted)
Chemistry & industry
Suppliers1 total
济南思考化学有限公司0531-0000 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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