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Complanatuside
CAS: 116183-66-5 | C28H32O16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
116183-66-5
Molecular Formula:
C28H32O16
Molecular Mass:
624.55 g/mol
Names and Synonyms:
Complanatuside
4H-1-Benzopyran-4-one, 3-(β-D-glucopyranosyloxy)-2-[4-(β-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-methoxy-
3-(β-D-Glucopyranosyloxy)-2-[4-(β-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one
Complanatuside
Identifiers:
SMILES:
COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1
InChI:
InChI=1S/C28H32O16/c1-39-12-6-13(31)17-14(7-12)41-25(26(20(17)34)44-28-24(38)22(36)19(33)16(9-30)43-28)10-2-4-11(5-3-10)40-27-23(37)21(35)18(32)15(8-29)42-27/h2-7,15-16,18-19,21-24,27-33,35-38H,8-9H2,1H3/t15-,16-,18-,19-,21+,22+,23-,24-,27-,28+/m1/s1
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 | 624.55 g/mol | CAS Common Chemistry |
| 624.5480000000003 g/mol | RDKit | |
| 624.1690349439999 g/mol | RDKit | |
| 624.548 g/mol | RDKit | |
| Canonical SMILES | O=C1C(OC2OC(CO)C(O)C(O)C2O)=C(OC3=CC(OC)=CC(O)=C13)C=4C=CC(OC5OC(CO)C(O)C(O)C5O)=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C28H32O16/c1-39-12-6-13(31)17-14(7-12)41-25(26(20(17)34)44-28-24(38)22(36)19(33)16(9-30)43-28)10-2-4-11(5-3-10)40-27-23(37)21(35)18(32)15(8-29)42-27/h2-7,15-16,18-19,21-24,27-33,35-38H,8-9H2,1H3/t15-,16-,18-,19-,21+,22+,23-,24-,27-,28+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KKPKUPKKMALLKG-QDYVESOYSA-N | CAS Common Chemistry |
| Name | Complanatuside | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 9 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| 2 | chempirical lib | |
| Topological Polar Surface Area | 258.42999999999995 Ų | RDKit |
| 258.43 Ų | RDKit | |
| 254.52 Ų | chempirical lib | |
| LogP | -2.468399999999998 | RDKit |
| -2.4684 | RDKit | |
| 2.51 | chempirical lib | |
| Molar Refractivity | 144.92719999999989 | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4643 | RDKit |
| 0.46 | chempirical lib |
Related Molecules
Other compounds with formula C28H32O16
