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Darunavir Difuranyl

CAT: 0572-TRC-D193625-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D193625-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1291087-81-4
Synonyms
Darunavir Difuranyl; Carbonic acid, (1R,2S)-1-[[[(4-aminophenyl)sulfonyl](2-methylpropyl)amino]methyl]-2-[[[[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy]carbonyl]amino]-3-phenylpropyl ((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl) ester; (1R,2S)-1-[[[(4-Aminophenyl)sulfony
Hazard Statement
No Data Available
Smiles
CC(C)CN(C[C@@H](OC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)[C@H](Cc3ccccc3)NC(=O)O[C@H]4CO[C@H]5OCC[C@@H]45)S(=O)(=O)c6ccc(N)cc6
Molecular Formula
C34 H45 N3 O11 S
Molecular Weight
703.8
InChI
InChI=1S/C34H45N3O11S/c1-21(2)17-37(49(40,41)24-10-8-23(35)9-11-24)18-28(47-34(39)48-30-20-45-32-26(30)13-15-43-32)27(16-22-6-4-3-5-7-22)36-33(38)46-29-19-44-31-25(29)12-14-42-31/h3-11,21,25-32H,12-20,35H2,1-2H3,(H,36,38)/t25-,26-,27-,28+,29-,30-,31+,32+/

Chemical Information

Darunavir Difuranyl
CAS Number1291087-81-4
PubChem CID102192844
IUPAC Name[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] [(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-1-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutan-2-yl] carbonate
Molecular FormulaC34H45N3O11S
Molecular Weight703.8
XLogP4
Topological Polar Surface Area183
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count16
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)OC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)S(=O)(=O)C6=CC=C(C=C6)N
InChI
InChI=1S/C34H45N3O11S/c1-21(2)17-37(49(40,41)24-10-8-23(35)9-11-24)18-28(47-34(39)48-30-20-45-32-26(30)13-15-43-32)27(16-22-6-4-3-5-7-22)36-33(38)46-29-19-44-31-25(29)12-14-42-31/h3-11,21,25-32H,12-20,35H2,1-2H3,(H,36,38)/t25-,26-,27-,28+,29-,30-,31+,32+/m0/s1
InChIKey
BBKAVIFBZFHTBX-KDWZEFHUSA-N
Chemical Structure
2D Structure
2D structure of Darunavir Difuranyl
CAS: 1291087-81-4
CID: 102192844
Formula: C34H45N3O11S
MW: 703.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight703.8
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count16
Exact Mass703.27748043
Monoisotopic Mass703.27748043
Topological Polar Surface Area183 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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