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1-Epi-Darunavir

CAT: 1299-RM-D010103-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D010103-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1546918-95-9
Synonyms
(3R,3aS,6aR) -hexahydrofuro[2,3-b]furan-3-yl ((2R,3R) -4- ((4-amino-N-isobutylphenyl) sulfonamido) -3-hydroxy-1-phenylbutan-2-yl) carbamate
Molecular Formula
C27H37N3O7S
Molecular Weight
547.67
Target Alternative Name
Darunavir
Product Name Synonym
(3R,3aS,6aR) -hexahydrofuro[2,3-b]furan-3-yl ((2R,3R) -4- ((4-amino-N-isobutylphenyl) sulfonamido) -3-hydroxy-1-phenylbutan-2-yl) carbamate

Chemical Information

1-epi-Darunavir
CAS Number1546918-95-9
PubChem CID131667685
IUPAC Name[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2R,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Molecular FormulaC27H37N3O7S
Molecular Weight547.7
XLogP2.9
Topological Polar Surface Area149
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Heavy Atom Count38
Formal Charge0
Complexity853
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)N
InChI
InChI=1S/C27H37N3O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17,28H2,1-2H3,(H,29,32)/t22-,23+,24+,25-,26+/m0/s1
InChIKey
CJBJHOAVZSMMDJ-FMTGGWRCSA-N
Chemical Structure
2D Structure
2D structure of 1-epi-Darunavir
CAS: 1546918-95-9
CID: 131667685
Formula: C27H37N3O7S
MW: 547.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight547.7
XLogP32.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count9
Rotatable Bond Count12
Exact Mass547.23522170
Monoisotopic Mass547.23522170
Topological Polar Surface Area149 Ų
Heavy Atom Count38
Formal Charge0
Complexity853
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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