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Molecule
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
Identifiers
CAS Registry Number
155213-67-5
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 Key
NCDNCNXCDXHOMX-XGKFQTDJSA-N
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
Names and Synonyms
- Ritonavir Synonym
- 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)- Synonym
- 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*)]- Synonym
- 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)- Synonym
- ABT 538 Synonym
- Abbott 84538 Synonym
- Ritonavir Synonym
- A 84538 Synonym
- Norvir Synonym
- NSC 693184 Synonym
- RTV Synonym
- Ritomune Synonym
- Viriton Synonym
- Ritovir Synonym
- Empetus Synonym
- Novir Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 720.96 g/mol | CAS Common Chemistry |
| 720.9620000000001 g/mol | RDKit | |
| 720.962 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 |
| 154.63 Ų | chempirical lib | |
| LogP | 7.154300000000009 | RDKit |
| 7.1543 | RDKit | |
| Molar Refractivity | 201.88219999999941 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4324 | RDKit |
| Exact Mass | 720.3127606359999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 720.96 g/mol. Edit any field — others recompute live.
