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Molecule
Acarbose
CAS: 56180-94-0 · C25H43NO18
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 56180-94-0
- Molecular Formula
- C25H43NO18
- Molecular Mass
- 645.61 g/mol
Identifiers
CAS Registry 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
InChI Key
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
Names and Synonyms
- Acarbose Synonym
- 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)- Synonym
- 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)]- Synonym
- 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 Synonym
- BAY-g 5421 Synonym
- Acarbose Synonym
- Glucobay Synonym
- Ascarbose Synonym
- Precose Synonym
- Prandase Synonym
- Arcabose Synonym
- (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 Synonym
- (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 Synonym
- Acarviostatin I01 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 645.61 g/mol | CAS Common Chemistry |
| 645.6080000000004 g/mol | RDKit | |
| 645.608 g/mol | RDKit | |
| Canonical SMILES | O=CC(O)C(O)C(OC1OC(CO)C(OC2OC(C)C(NC3C=C(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)CO | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=CEMXHAPUFJOOSV-XGWNLRGSSA-N | CAS Common Chemistry |
| Name | Acarbose | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 19 | RDKit |
| Hydrogen Bond Donors | 14 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 329.01 Ų | RDKit |
| LogP | -8.721900000000014 | RDKit |
| -8.7219 | RDKit | |
| Molar Refractivity | 138.9261 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.88 | RDKit |
| Exact Mass | 645.2480135359999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 645.61 g/mol. Edit any field — others recompute live.
