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Ledipasvir acetone 50mg

CAT: 0628-A18055-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A18055-50Size:50 mg
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CAS Number
1441674-54-9

Chemical Information

Ledipasvir acetone
CAS Number1441674-54-9
PubChem CID78357793
IUPAC Namemethyl 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;propan-2-one
Molecular FormulaC52H60F2N8O7
Molecular Weight947.1
Topological Polar Surface Area192
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Heavy Atom Count69
Formal Charge0
Complexity1850
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.CC(=O)C
InChI
InChI=1S/C49H54F2N8O6.C3H6O/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;1-3(2)4/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);1-2H3/t29-,30+,38-,39-,40-,41-;/m0./s1
InChIKey
FJPWYOHJVGOKNZ-NDANSHMASA-N
Chemical Structure
2D Structure
2D structure of Ledipasvir acetone
CAS: 1441674-54-9
CID: 78357793
Formula: C52H60F2N8O7
MW: 947.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight947.1
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count12
Exact Mass946.45530261
Monoisotopic Mass946.45530261
Topological Polar Surface Area192 Ų
Heavy Atom Count69
Formal Charge0
Complexity1850
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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