Lapachol beta-glucoside

HCID 72500

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Basic information

CAS: 57093-26-2
Standard SMILES: CC(C)=CCC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)c2ccccc2C1=O
InChIKey: MKAKTBOZNCNAHP-VPRICQMDSA-N
Molecular formula: C21H24O8
Average molar mass: 404.4 g/mol
Monoisotopic mass: 404.14711772

Names & identifiers

Preferred name: Lapachol beta-glucoside
IUPAC: 2-(3-methylbut-2-enyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-1,4-dione

Names & synonyms

NSC 306389NSC-306389Lapachol beta-glucosideP6LT4AM6S7SCHEMBL304361241,4-Naphthalenedione, 2-(beta-D-glucopyranosyloxy)-3-(3-methyl-2-buten-1-yl)-2-(beta-D-Glucopyranosyloxy)-3-(3-methyl-2-buten-1-yl)-1,4-naphthalenedione

Database identifiers

CAS: 57093-26-2
PubChem CID: 72500
UNII: P6LT4AM6S7

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 134 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 8
Rotatable bonds: 5
Heavy atoms: 29
Formal charge: 0
Complexity: 707

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