Back to Search
Penta-O-Galloyl-Β-D-Glucose
CAS: 14937-32-7 | C41H32O26
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14937-32-7
Molecular Formula:
C41H32O26
Molecular Mass:
940.68 g/mol
Names and Synonyms:
Penta-O-Galloyl-Β-D-Glucose
β-D-Glucopyranose, 1,2,3,4,6-pentakis(3,4,5-trihydroxybenzoate)
Glucopyranose, pentagallate, β-D-
β-D-Glucopyranose, pentakis(3,4,5-trihydroxybenzoate)
Gallic acid, pentaester with β-D-glucopyranose
1,2,3,4,6-Pentagalloyl-β-D-glucose
Penta-O-galloyl-β-D-glucopyranose
Penta-O-galloyl-β-D-glucose
β-1,2,3,4,6-Pentagalloylglucose
1,2,3,4,6-Pentagalloyl-β-D-glucopyranose
1,2,3,4,6-Penta-O-galloyl-β-D-glucopyranose
1,2,3,4,6-Pentagalloyl-β-D-glucopyranoside
Pentagalloyl-D-glucose
Penta-O-galloylglucose
Gallotannin 15
1,2,3,4,6-Penta-O-galloyl-β-glucopyranose
1,2,3,4,6-Penta-O-galloyl-β-D-glucose
1,2,3,4,6-Penta-O-galloylglucose
1,2,3,4,6-Penta-O-galloyl-β-D-glucopyranoside
1,2,3,4,6-Penta-O-galloyl-β-D-glucoside
G 7548
DB 03208
Identifiers:
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:
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
Key Properties
Melting Point
143 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 940.68 g/mol | CAS Common Chemistry |
| 940.6810000000005 g/mol | RDKit | |
| 940.1181811440002 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 |
| LogP | 1.6861000000000008 | RDKit |
| Molar Refractivity | 209.1515 | RDKit |
