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N'-Bis THF Darunavir

CAT: 1596-AR-D02646-01Size: 250 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-D02646-01Size:250 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1971057-59-6
Synonyms
[ (1S,2R) -3-[[[4- (3R,3aS,6aR) -hexahydrofuro[2,3-b]furan-3- yloxy]carbonylamino]phenyl]sulfonyl] (2-methylpropyl) -amino]-2-hydroxy-1- (phenylmethyl) propyl) carbamic acid, (3R,3aS,6aR) -hexahydrofuro[2,3-b]furan-3-yl ester; Darunavir Difurofuramethyl Impurity
Molecular Formula
C34H45N3O11S
Molecular Weight
703.8
API Name
Darunavir

Chemical Information

(3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-ylcarbonyl Darunavir
CAS Number1971057-59-6
PubChem CID122206338
IUPAC Name[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenyl]carbamate
Molecular FormulaC34H45N3O11S
Molecular Weight703.8
XLogP3.3
Topological Polar Surface Area180
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count15
Heavy Atom Count49
Formal Charge0
Complexity1200
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)NC(=O)O[C@H]5CO[C@@H]6[C@H]5CCO6
InChI
InChI=1S/C34H45N3O11S/c1-21(2)17-37(49(41,42)24-10-8-23(9-11-24)35-33(39)47-29-19-45-31-25(29)12-14-43-31)18-28(38)27(16-22-6-4-3-5-7-22)36-34(40)48-30-20-46-32-26(30)13-15-44-32/h3-11,21,25-32,38H,12-20H2,1-2H3,(H,35,39)(H,36,40)/t25-,26-,27-,28+,29-,30-,31+,32+/m0/s1
InChIKey
QAEABAUOBFKJOZ-KDWZEFHUSA-N
Chemical Structure
2D Structure
2D structure of (3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-ylcarbonyl Darunavir
CAS: 1971057-59-6
CID: 122206338
Formula: C34H45N3O11S
MW: 703.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight703.8
XLogP33.3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count15
Exact Mass703.27748043
Monoisotopic Mass703.27748043
Topological Polar Surface Area180 Ų
Heavy Atom Count49
Formal Charge0
Complexity1200
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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