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Ritonavir EP Impurity O

CAT: 1299-RM-R201401-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-R201401-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1414933-81-5
Synonyms
Thiazol-5-ylmethyl ((2S,3R,5S) -3-hydroxy-5- ((S) -2- (3- ((2-isopropylthiazol-4-yl) methyl) -3-methylureido) -3-methylbutanamido) -1,6-diphenylhexan-2-yl) carbamate
Molecular Formula
C37H48N6O5S2
Molecular Weight
720.94
Target Alternative Name
Ritonavir
Product Name Synonym
Thiazol-5-ylmethyl ((2S,3R,5S) -3-hydroxy-5- ((S) -2- (3- ((2-isopropylthiazol-4-yl) methyl) -3-methylureido) -3-methylbutanamido) -1,6-diphenylhexan-2-yl) carbamate

Chemical Information

Ritonavir (3R)-hydroxy epimer
CAS Number1414933-81-5
PubChem CID72942039
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2S,3R,5S)-3-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
Molecular FormulaC37H48N6O5S2
Molecular Weight720.9
XLogP6
Topological Polar Surface Area202
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count18
Heavy Atom Count50
Formal Charge0
Complexity1040
SMILES
CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O
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
InChIKey
NCDNCNXCDXHOMX-RACJEYCXSA-N
Chemical Structure
2D Structure
2D structure of Ritonavir (3R)-hydroxy epimer
CAS: 1414933-81-5
CID: 72942039
Formula: C37H48N6O5S2
MW: 720.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight720.9
XLogP36
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count18
Exact Mass720.31276100
Monoisotopic Mass720.31276100
Topological Polar Surface Area202 Ų
Heavy Atom Count50
Formal Charge0
Complexity1040
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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