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Ertugliflozin
CAS: 1210344-57-2 | C22H25ClO7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1210344-57-2
Molecular Formula:
C22H25ClO7
Molecular Mass:
436.89 g/mol
Names and Synonyms:
Ertugliflozin
β-L-Idopyranose, 1,6-anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-C-(hydroxymethyl)-
1,6-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-C-(hydroxymethyl)-β-L-idopyranose
Ertugliflozin
PF 04971729-00
PF 04971729
MK 8835
Identifiers:
SMILES:
CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
InChI:
InChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22-/m0/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 | 436.89 g/mol | CAS Common Chemistry |
| 436.88800000000003 g/mol | RDKit | |
| 436.12888081999995 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=C(C=C1CC2=CC=C(OCC)C=C2)C34OCC(O3)(CO)C(O)C(O)C4O | CAS Common Chemistry |
| InChI | InChI=1S/C22H25ClO7/c1-2-28-16-6-3-13(4-7-16)9-14-10-15(5-8-17(14)23)22-20(27)18(25)19(26)21(11-24,30-22)12-29-22/h3-8,10,18-20,24-27H,2,9,11-12H2,1H3/t18-,19-,20+,21-,22-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=MCIACXAZCBVDEE-CUUWFGFTSA-N | CAS Common Chemistry |
| Name | Ertugliflozin | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 108.61000000000001 Ų | RDKit |
| LogP | 1.3564999999999994 | RDKit |
| Molar Refractivity | 108.42120000000003 | RDKit |
