Acarbose
(2R,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal
Molecular Identity
Acarbose
(2R,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanal
PubChem CID: 9811704
2D Structure
Properties
C25H43NO18
Molecular Formula
645.60
Molecular Weight
g/mol
645.2480
Exact Mass
Da
-8.8
XLogP
Drug-like (Lipinski: < 5)
329
TPSA
May have limited oral absorption
14
H-Bond Donors
19
H-Bond Acceptors
945
Complexity
SMILES
Canonical SMILES
SMILES: CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC(C(CO)O)C(C(C=O)O)O)CO)O)O)NC3C=C(C(C(C3O)O)O)COIsomeric SMILES
SMILES: C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)O)O)N[C@H]3C=C([C@H]([C@@H]([C@H]3O)O)O)COSynonyms(20)
T58MSI464GAcarbosaO-4,6-Dideoxy-4-(((1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl)amino)-alpha-D-glucopyranosyl-(1-4)-O-alpha-D-glucopyranosyl-(1-4)-D-glucoseO-4,6-Dideoxy-4-(((1S-(1alpha,4alpha,5beta,6alpha))-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl)amino)-alpha-D-glucopyranosyl-(1-4)-O-alpha-D-glucopyranosyl-(1-4)-D-glucose(2R,3R,4R,5R)-4-((2R,3R,4R,5S,6R)-5-((2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-(((1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl)amino)oxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3,5,6-tetrahydroxyhexanal(2R,3R,4R,5R)-4-[(2R,3R,4R,5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanalRefChem:58795A10BF01DTXCID301508448D-glucose, O-4,6-dideoxy-4-(((1S-(1 alpha,4 alpha,5 beta,6 alpha))-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl)amino)-alpha-D-glucopyranosyl-(1-4)-O-alpha-D-glucopyr anosyl-(1-4)-260-030-7(2R,3R,4R,5S,6R)-5-((2R,3R,4R,5S,6R)-5-((2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-(((1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-1-cyclohex-2-enyl)amino)oxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-6-(hydroxymethyl)oxane-2,3,4-triol(2R,3R,4R,5S,6R)-5-((2R,3R,4R,5S,6R)-5-((2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-(((1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl)amino)oxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-6-(hydroxymethyl)oxane-2,3,4-triol(3R,4R,5S,6R)-5-((2R,3R,4R,5S,6R)-5-((2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-(((1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl)amino)oxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-6-(hydroxymethyl)oxane-2,3,4-triol56180-94-0
Data from PubChem (NCBI)
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