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Ritonavir
CAS: 155213-67-5 | C37H48N6O5S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
155213-67-5
Molecular Formula:
C37H48N6O5S2
Molecular Mass:
720.96 g/mol
Names and Synonyms:
Ritonavir
2,7,10,12-Tetraazatridecanoic acid, 4-hydroxy-12-methyl-9-(1-methylethyl)-13-[2-(1-methylethyl)-4-thiazolyl]-8,11-dioxo-3,6-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (3S,4S,6S,9S)-
2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-1-[2-(1-methylethyl)-4-thiazolyl]-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, [5S-(5R*,8R*,10R*,11R*)]-
2,4,7,12-Tetraazatridecan-13-oic acid, 10-hydroxy-2-methyl-5-(1-methylethyl)-1-[2-(1-methylethyl)-4-thiazolyl]-3,6-dioxo-8,11-bis(phenylmethyl)-, 5-thiazolylmethyl ester, (5S,8S,10S,11S)-
ABT 538
Abbott 84538
Ritonavir
A 84538
Norvir
NSC 693184
RTV
Ritomune
Viriton
Ritovir
Empetus
Novir
Identifiers:
SMILES:
CC(C)c1nc(CN(C)C(O)=N[C@H](C(O)=N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)N=C(O)OCc2cncs2)C(C)C)cs1
InChI:
InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/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 | 720.96 g/mol | CAS Common Chemistry |
| 720.9620000000001 g/mol | RDKit | |
| 720.3127606359999 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1SC=NC1)NC(CC=2C=CC=CC2)C(O)CC(NC(=O)C(NC(=O)N(C)CC=3N=C(SC3)C(C)C)C(C)C)CC=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NCDNCNXCDXHOMX-XGKFQTDJSA-N | CAS Common Chemistry |
| Name | Ritonavir | CAS Common Chemistry |
| Heavy Atom Count | 50 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 156.25 Ų | RDKit |
| LogP | 7.154300000000009 | RDKit |
| Molar Refractivity | 201.88219999999941 | RDKit |
