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Velpatasvir Impurity 6

CAT: 1299-RM-V301006-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-V301006-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1377604-63-1
Synonyms
Methyl ((R) -2- ((2S,4S) -2- (5- (2- ((2S,5S) -1- ((methoxycarbonyl) -L-valyl) -5-methylpyrrolidin-2-yl) -1,4,5,11-tetrahydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl) -1H-imidazol-2-yl) -4- (methoxymethyl) pyrrolidin-1-yl) -2-oxo-1-phenylethyl) carbamate
Molecular Formula
C49H56N8O8
Molecular Weight
885.04
Target Alternative Name
Velpatasvir
Product Name Synonym
Methyl ((R) -2- ((2S,4S) -2- (5- (2- ((2S,5S) -1- ((methoxycarbonyl) -L-valyl) -5-methylpyrrolidin-2-yl) -1,4,5,11-tetrahydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl) -1H-imidazol-2-yl) -4- (methoxymethyl) pyrrolidin-1-yl) -2-oxo-1-phenylethyl) carbamate

Chemical Information

Velpatasvir-A12
CAS Number1377604-63-1
PubChem CID168005894
IUPAC Namemethyl N-[2-[2-[5-[6-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,11,14(19),15,17-octaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
Molecular FormulaC49H56N8O8
Molecular Weight885.0
XLogP5.5
Topological Polar Surface Area193
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count13
Heavy Atom Count65
Formal Charge0
Complexity1690
SMILES
CC1CCC(N1C(=O)C(C(C)C)NC(=O)OC)C2=NC3=C(N2)CCC4=CC5=C(C=C43)OCC6=C5C=CC(=C6)C7=CN=C(N7)C8CC(CN8C(=O)C(C9=CC=CC=C9)NC(=O)OC)COC
InChI
InChI=1S/C49H56N8O8/c1-26(2)41(54-48(60)63-5)47(59)57-27(3)12-17-38(57)45-51-36-16-14-30-20-35-33-15-13-31(19-32(33)25-65-40(35)21-34(30)43(36)53-45)37-22-50-44(52-37)39-18-28(24-62-4)23-56(39)46(58)42(55-49(61)64-6)29-10-8-7-9-11-29/h7-11,13,15,19-22,26-28,38-39,41-42H,12,14,16-18,23-25H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)
InChIKey
OHJHAUPUKPBXKF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Velpatasvir-A12
CAS: 1377604-63-1
CID: 168005894
Formula: C49H56N8O8
MW: 885.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight885.0
XLogP35.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count13
Exact Mass884.42211077
Monoisotopic Mass884.42211077
Topological Polar Surface Area193 Ų
Heavy Atom Count65
Formal Charge0
Complexity1690
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count6
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
AR-V01244-01Velpatasvir Impurity 4
CS-EO-02995Velpatasvir Impurity 22
AR-V01243-01Velpatasvir Impurity 3
CS-O-54024Velpatasvir Impurity 28
CS-O-15963Velpatasvir Di Isomer Impurity
CS-O-15968Boc Velpatasvir Keto Impurity
CS-O-53863Velpatasvir impurity G (Glycine dimer impurity)
CS-O-15969Di Boc Velpatasvir impurity 1
CS-O-15970Di Boc Velpatasvir Keto impurity 1
CS-O-54023Velpatasvir 4,6-dimethoxy-1,3,5-triazin impurity

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