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Gadoteridol
CAS: 120066-54-8 | C17H29GdN4O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
120066-54-8
Molecular Formula:
C17H29GdN4O7
Molecular Mass:
558.69 g/mol
Names and Synonyms:
Gadoteridol
Gadolinium, [10-[2-(hydroxy-κO)propyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triacetato(3-)-κN1,κN4,κN7,κN10,κO1,κO4,κO7]-
Gadolinium, [10-(2-hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetato(3-)-N1,N4,N7,N10,O1,O4,O7,O10]-
1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid, 10-(2-hydroxypropyl)-, gadolinium complex
1,4,7,10-Tetraazacyclododecane, gadolinium deriv.
[10-[2-(Hydroxy-κO)propyl]-1,4,7,10-tetraazacyclododecane-1,4,7-triacetato(3-)-κN1,κN4,κN7,κN10,κO1,κO4,κO7]gadolinium
SQ 32692
ProHance
GD-HP-DO 3A
Gadoteridol
Gadolinium-HP-DO 3A
(10-(2-Hydroxypropyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triacetato)gadolinium
Identifiers:
SMILES:
CC(O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3]
InChI:
InChI=1S/C17H32N4O7.Gd/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26;/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28);/q;+3/p-3
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 | 558.69 g/mol | CAS Common Chemistry |
| 558.6900000000003 g/mol | RDKit | |
| 559.1277281680001 g/mol | RDKit | |
| Canonical SMILES | O=C1[O-][Gd+3]234567[O-]C(=O)C[N]87CC[N]6(C1)CC[N]5(CC(=O)[O-]2)CC[N]4(CC8)CC([OH]3)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H32N4O7.Gd/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26;/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28);/q;+3/p-3 | CAS Common Chemistry |
| InChI Key | InChIKey=DPNNNPAKRZOSMO-UHFFFAOYSA-K | CAS Common Chemistry |
| Name | Gadoteridol | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 153.58 Ų | RDKit |
| LogP | -6.161500000000005 | RDKit |
| Molar Refractivity | 92.46180000000004 | RDKit |
