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Molecule
Maltohexaose
CAS: 34620-77-4 · C36H62O31
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 34620-77-4
- Molecular Formula
- C36H62O31
- Molecular Mass
- 990.86 g/mol
Identifiers
CAS Registry Number
34620-77-4
SMILES
O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO
InChI Key
DJMVHSOAUQHPSN-KZSASMRXSA-N
InChI
InChI=1S/C36H62O31/c37-1-8(44)15(46)27(9(45)2-38)63-33-23(54)18(49)29(11(4-40)59-33)65-35-25(56)20(51)31(13(6-42)61-35)67-36-26(57)21(52)30(14(7-43)62-36)66-34-24(55)19(50)28(12(5-41)60-34)64-32-22(53)17(48)16(47)10(3-39)58-32/h1,8-36,38-57H,2-7H2/t8-,9+,10+,11+,12+,13+,14+,15+,16+,17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+/m0/s1
Names and Synonyms
- Maltohexaose Synonym
- D-Glucose, O-α-D-glucopyranosyl-(1→4)-O-α-D-glucopyranosyl-(1→4)-O-α-D-glucopyranosyl-(1→4)-O-α-D-glucopyranosyl-(1→4)-O-α-D-glucopyranosyl-(1→4)- Synonym
- Maltohexaose Synonym
- O-α-D-Glucopyranosyl-(1→4)-O-α-D-glucopyranosyl-(1→4)-O-α-D-glucopyranosyl-(1→4)-O-α-D-glucopyranosyl-(1→4)-O-α-D-glucopyranosyl-(1→4)-D-glucose Synonym
- Amylohexaose Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 990.86 g/mol | CAS Common Chemistry |
| 990.8610000000011 g/mol | RDKit | |
| 990.861 g/mol | RDKit | |
| Canonical SMILES | O=CC(O)C(O)C(OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C36H62O31/c37-1-8(44)15(46)27(9(45)2-38)63-33-23(54)18(49)29(11(4-40)59-33)65-35-25(56)20(51)31(13(6-42)61-35)67-36-26(57)21(52)30(14(7-43)62-36)66-34-24(55)19(50)28(12(5-41)60-34)64-32-22(53)17(48)16(47)10(3-39)58-32/h1,8-36,38-57H,2-7H2/t8-,9+,10+,11+,12+,13+,14+,15+,16+,17-,18+,19+,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DJMVHSOAUQHPSN-KZSASMRXSA-N | CAS Common Chemistry |
| Name | Maltohexaose | CAS Common Chemistry |
| Heavy Atom Count | 67 | RDKit |
| Hydrogen Bond Acceptors | 31 | RDKit |
| Hydrogen Bond Donors | 20 | RDKit |
| Rotatable Bonds | 20 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 513.9700000000001 Ų | RDKit |
| 513.97 Ų | RDKit | |
| LogP | -14.257800000000023 | RDKit |
| -14.2578 | RDKit | |
| Molar Refractivity | 200.3439999999997 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9722 | RDKit |
| 0.97 | chempirical lib | |
| Exact Mass | 990.3275052040003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 990.86 g/mol. Edit any field — others recompute live.
