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Molecule
Penta-O-Galloyl-Β-D-Glucose
CAS: 14937-32-7 · C41H32O26
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14937-32-7
- Molecular Formula
- C41H32O26
- Molecular Mass
- 940.68 g/mol
Identifiers
CAS Registry Number
14937-32-7
SMILES
O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChI Key
QJYNZEYHSMRWBK-NIKIMHBISA-N
InChI
InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1
Names and Synonyms
- Penta-O-Galloyl-Β-D-Glucose Common Name
- β-D-Glucopyranose, 1,2,3,4,6-pentakis(3,4,5-trihydroxybenzoate) Synonym
- Glucopyranose, pentagallate, β-D- Synonym
- β-D-Glucopyranose, pentakis(3,4,5-trihydroxybenzoate) Synonym
- Gallic acid, pentaester with β-D-glucopyranose Synonym
- 1,2,3,4,6-Pentagalloyl-β-D-glucose Synonym
- Penta-O-galloyl-β-D-glucopyranose Synonym
- Penta-O-galloyl-β-D-glucose Synonym
- β-1,2,3,4,6-Pentagalloylglucose Synonym
- 1,2,3,4,6-Pentagalloyl-β-D-glucopyranose Synonym
- 1,2,3,4,6-Penta-O-galloyl-β-D-glucopyranose Synonym
- 1,2,3,4,6-Pentagalloyl-β-D-glucopyranoside Synonym
- Pentagalloyl-D-glucose Synonym
- Penta-O-galloylglucose Synonym
- Gallotannin 15 Synonym
- 1,2,3,4,6-Penta-O-galloyl-β-glucopyranose Synonym
- 1,2,3,4,6-Penta-O-galloyl-β-D-glucose Synonym
- 1,2,3,4,6-Penta-O-galloylglucose Synonym
- 1,2,3,4,6-Penta-O-galloyl-β-D-glucopyranoside Synonym
- 1,2,3,4,6-Penta-O-galloyl-β-D-glucoside Synonym
- G 7548 Synonym
- DB 03208 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 940.68 g/mol | CAS Common Chemistry |
| 940.6810000000005 g/mol | RDKit | |
| 940.681 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC1OC(OC(=O)C2=CC(O)=C(O)C(O)=C2)C(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(OC(=O)C4=CC(O)=C(O)C(O)=C4)C1OC(=O)C5=CC(O)=C(O)C(O)=C5)C6=CC(O)=C(O)C(O)=C6 | CAS Common Chemistry |
| InChI | InChI=1S/C41H32O26/c42-17-1-12(2-18(43)28(17)52)36(57)62-11-27-33(64-37(58)13-3-19(44)29(53)20(45)4-13)34(65-38(59)14-5-21(46)30(54)22(47)6-14)35(66-39(60)15-7-23(48)31(55)24(49)8-15)41(63-27)67-40(61)16-9-25(50)32(56)26(51)10-16/h1-10,27,33-35,41-56H,11H2/t27-,33-,34+,35-,41+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QJYNZEYHSMRWBK-NIKIMHBISA-N | CAS Common Chemistry |
| Melting Point | 143 °C | CAS Common Chemistry |
| Name | Penta-O-galloyl-β-D-glucose | CAS Common Chemistry |
| Heavy Atom Count | 67 | RDKit |
| Hydrogen Bond Acceptors | 26 | RDKit |
| Hydrogen Bond Donors | 15 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 444.1800000000001 Ų | RDKit |
| 444.18 Ų | RDKit | |
| LogP | 1.6861000000000008 | RDKit |
| 1.6861 | RDKit | |
| Molar Refractivity | 209.1515 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1463 | RDKit |
| 0.15 | chempirical lib | |
| Exact Mass | 940.1181811440002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 940.68 g/mol. Edit any field — others recompute live.
