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Ledipasvir D-tartrate

CAT: 0013-GTR19205545-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19205545-01Size:1 mg
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Description
Ledipasvir D-tartrate
CAS Number
1502654-87-6
Product Name Alternative
GS-5885 D-tartrate
Field of Research
Infectious Disease & Virology, Pharmacology & Drug Discovery, Protein Biochemistry
Purity
99.83% (May vary between batches)
Solubility
DMSO:20 mg/mL (19.25 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:2 mg/mL (1.92 mM)
Smiles
[C@H] ([C@@H] (C (O) =O) O) (C (O) =O) O.C ([C@@H] (NC (OC) =O) [C@@H] (C) C) (=O) N1CC2 (C[C@H]1C=3NC (=CN3) C=4C=C5C (=CC4) C=6C (C5 (F) F) =CC (=CC6) C=7C=C8C (=CC7) N=C (N8) [C@H]9N (C ([C@@H] (NC (OC) =O) C (C) C) =O) [C@]%10 (C[C@@]9 (CC%10) [H]) [H]) CC2
Molecular Formula
C53H60F2N8O12
Molecular Weight
1039.09
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Ledipasvir D-tartrate
CAS Number1502654-87-6
PubChem CID78357794
IUPAC Name(2S,3S)-2,3-dihydroxybutanedioic acid;methyl N-[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Molecular FormulaC53H60F2N8O12
Molecular Weight1039.1
Topological Polar Surface Area290
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count16
Rotatable Bond Count15
Heavy Atom Count75
Formal Charge0
Complexity1950
SMILES
CC(C)[C@@H](C(=O)N1CC2(CC2)C[C@H]1C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C5(F)F)C=C(C=C6)C7=CC8=C(C=C7)N=C(N8)[C@@H]9[C@H]1CC[C@H](C1)N9C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC.[C@H]([C@@H](C(=O)O)O)(C(=O)O)O
InChI
InChI=1S/C49H54F2N8O6.C4H6O6/c1-24(2)39(56-46(62)64-5)44(60)58-23-48(15-16-48)21-38(58)42-52-22-37(55-42)28-9-13-32-31-12-8-26(18-33(31)49(50,51)34(32)19-28)27-10-14-35-36(20-27)54-43(53-35)41-29-7-11-30(17-29)59(41)45(61)40(25(3)4)57-47(63)65-6;5-1(3(7)8)2(6)4(9)10/h8-10,12-14,18-20,22,24-25,29-30,38-41H,7,11,15-17,21,23H2,1-6H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63);1-2,5-6H,(H,7,8)(H,9,10)/t29-,30+,38-,39-,40-,41-;1-,2-/m00/s1
InChIKey
ZQVLPYMRXLPMDX-KEAIDYLOSA-N
Chemical Structure
2D Structure
2D structure of Ledipasvir D-tartrate
CAS: 1502654-87-6
CID: 78357794
Formula: C53H60F2N8O12
MW: 1039.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1039.1
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count16
Rotatable Bond Count15
Exact Mass1038.42987570
Monoisotopic Mass1038.42987570
Topological Polar Surface Area290 Ų
Heavy Atom Count75
Formal Charge0
Complexity1950
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
T11832-01Ledipasvir D-tartrate
HY-15602B-01Ledipasvir (D-tartrate)
TRC-D291355-100MGDes-difluoro-oxo Des-(methyl ((S)-1-((1R,3S,4S)-3-(1H-benzo[d]imidazol-2-yl)-2-azabicyclo[2.2.1]heptan-2-yl)-3-methyl-1-oxobutan-2-yl)carbamate) Ledipasvir
446154-01Des-difluoro-oxo Des- (methyl ((S) -1- ((1R,3S,4S) -3- (1H-benzo[d]imidazol-2-yl) -2-azabicyclo[2.2.1]heptan-2-yl) -3-methyl-1-oxobutan-2-yl) carbamate) Ledipasvir
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