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1H-Pyrrole-1-Heptanoic Acid, 2-(4-Fluorophenyl)-Β,Δ-Dihydroxy-5-(1-Methylethyl)-3-Phenyl-4-[(Phenylamino)Carbonyl]-, Calcium Salt (2:1), (Βs,Δs)-
CAS: 1105067-88-6 | C33H35CaFN2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1105067-88-6
Molecular Formula:
C33H35CaFN2O5
Molecular Mass:
598.73 g/mol
Names and Synonyms:
1H-Pyrrole-1-Heptanoic Acid, 2-(4-Fluorophenyl)-Β,Δ-Dihydroxy-5-(1-Methylethyl)-3-Phenyl-4-[(Phenylamino)Carbonyl]-, Calcium Salt (2:1), (Βs,Δs)-
1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-, calcium salt (2:1), (βS,δS)-
Identifiers:
SMILES:
CC(C)c1c(C(O)=Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H](O)C[C@H](O)CC(=O)O.[Ca]
InChI:
InChI=1S/C33H35FN2O5.Ca/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/t26-,27-;/m0./s1
Key Properties
Melting Point
170 °C (decomp)
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 | 598.73 g/mol | CAS Common Chemistry |
| 598.7280000000003 g/mol | RDKit | |
| 598.2155914199999 g/mol | RDKit | |
| Canonical SMILES | [Ca].O=C(O)CC(O)CC(O)CCN1C(C=2C=CC(F)=CC2)=C(C=3C=CC=CC3)C(C(=O)NC=4C=CC=CC4)=C1C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C33H35FN2O5.Ca/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40;/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/t26-,27-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BWFCZHDTTAYGNN-WMXJXTQLSA-N | CAS Common Chemistry |
| Melting Point | 170 °C (decomp) | CAS Common Chemistry |
| Name | 1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-, calcium salt (2:1), (βS,δS)- | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 115.28000000000002 Ų | RDKit |
| LogP | 6.3168000000000095 | RDKit |
| Molar Refractivity | 163.8731999999997 | RDKit |
