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Molecule
Ertugliflozin
CAS: 1210344-57-2 · C22H25ClO7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1210344-57-2
- Molecular Formula
- C22H25ClO7
- Molecular Mass
- 436.89 g/mol
Identifiers
CAS Registry Number
1210344-57-2
SMILES
CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1
InChI Key
MCIACXAZCBVDEE-CUUWFGFTSA-N
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
Names and Synonyms
- Ertugliflozin Synonym
- β-L-Idopyranose, 1,6-anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-C-(hydroxymethyl)- Synonym
- 1,6-Anhydro-1-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-C-(hydroxymethyl)-β-L-idopyranose Synonym
- Ertugliflozin Synonym
- PF 04971729-00 Synonym
- PF 04971729 Synonym
- MK 8835 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 436.89 g/mol | CAS Common Chemistry |
| 436.88800000000003 g/mol | RDKit | |
| 436.888 g/mol | RDKit | |
| 436.885 g/mol | chempirical lib | |
| 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 |
| 108.61 Ų | RDKit | |
| LogP | 1.3564999999999994 | RDKit |
| 1.3565 | RDKit | |
| Molar Refractivity | 108.42120000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 436.12888081999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 436.89 g/mol. Edit any field — others recompute live.
