chempirical

Acarbose

C25H43NO18CAS 56180-94-0645.61 g/mol

Open in Covalent MOL file
OOHOOHOOHOHOHOHOOHOOHOHNHHOHOHOOH
AcetalAlcoholAldehydeAlkeneEtherSecondary amine

Properties

Molecular formula
C25H43NO18
Molar mass
645.61 g/mol
Exact mass
645.2480 Da
logP
-8.72Crippen estimate
Polar surface area
329.0 Ų
H-bond donors / acceptors
14 / 19
Rotatable bonds
13
Stereocentres
R, R, S, R, R, R, R, R, R, R, R, R, S, S, S, R, S, Sin SMILES atom order

Identifiers

CAS number
56180-94-0
SMILES
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey
CEMXHAPUFJOOSV-XGWNLRGSSA-N
InChI
InChI=1S/C25H43NO18/c1-7-13(26-9-2-8(3-27)14(33)18(37)15(9)34)17(36)20(39)24(41-7)44-23-12(6-30)42-25(21(40)19(23)38)43-22(11(32)5-29)16(35)10(31)4-28/h2,4,7,9-27,29-40H,3,5-6H2,1H3/t7-,9+,10+,11-,12-,13-,14-,15+,16-,17+,18+,19-,20-,21-,22-,23-,24-,25-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

12 names
  • D-Glucose, O-4,6-dideoxy-4-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino]-α-D-glucopyranosyl-(1→4)-O-α-D-glucopyranosyl-(1→4)-
  • D-Glucose, O-4,6-dideoxy-4-[[4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino]-α-D-glucopyranosyl-(1→4)-O-α-D-glucopyranosyl-(1→4)-, [1S-(1α,4α,5β,6α)]-
  • O-4,6-Dideoxy-4-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-2-cyclohexen-1-yl]amino]-α-D-glucopyranosyl-(1→4)-O-α-D-glucopyranosyl-(1→4)-D-glucose
  • BAY-g 5421
  • Glucobay
  • Ascarbose
  • Precose
  • Prandase
  • Arcabose
  • (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-enyl]amino]tetrahydro-2H-pyran-2-yl]oxy]-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-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-enyl)amino)tetrahydro-2H-pyran-2-yl)oxy)-3,4-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-2,3,5,6-tetrahydroxyhexanal
  • Acarviostatin I01

Work with Acarbose

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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