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Eribulin Impurity 8

CAT: 1596-AR-E10241-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-E10241-02Size:25 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
253128-10-8
Synonyms
3- ((2S,5S) -5- (2- ((2S,4R,6R) -6- (((2S,3S,4R,5R) -5- ((S) -2,3-bis ((tert-butyldimethylsilyl) oxy) propyl) -4-methoxy-3- ((phenylsulfonyl) methyl) tetrahydrofuran-2-yl) methyl) -4-methyl-5-methylenetetrahydro-2H-pyran-2-yl) ethyl) -4-methylenetetrahydrofuran-2-yl) propan-1-ol
Molecular Formula
C45H78O9SSi2
Molecular Weight
851.34
API Name
Eribulin

Chemical Information

3-((2S,5S)-5-(2-((2S,4R,6R)-6-(((2S,3S,4R,5R)-5-((S)-2,3-bis((tert-butyldimethylsilyl)oxy)propyl)-4-methoxy-3-((phenylsulfonyl)methyl)tetrahydrofuran-2-yl)methyl)-4-methyl-5-methylenetetrahydro-2H-pyran-2-yl)ethyl)-4-methylenetetrahydrofuran-2-yl)propan-1-ol
CAS Number253128-10-8
PubChem CID71573317
IUPAC Name3-[(2S,5S)-5-[2-[(2S,4R,6R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[(2S)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propan-1-ol
Molecular FormulaC45H78O9SSi2
Molecular Weight851.3
Topological Polar Surface Area118
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count21
Heavy Atom Count57
Formal Charge0
Complexity1410
SMILES
C[C@@H]1C[C@@H](O[C@@H](C1=C)C[C@H]2[C@@H]([C@H]([C@H](O2)C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC)CS(=O)(=O)C3=CC=CC=C3)CC[C@H]4C(=C)C[C@@H](O4)CCCO
InChI
InChI=1S/C45H78O9SSi2/c1-31-25-35(22-23-39-32(2)26-34(51-39)19-18-24-46)52-40(33(31)3)28-41-38(30-55(47,48)37-20-16-15-17-21-37)43(49-10)42(53-41)27-36(54-57(13,14)45(7,8)9)29-50-56(11,12)44(4,5)6/h15-17,20-21,31,34-36,38-43,46H,2-3,18-19,22-30H2,1,4-14H3/t31-,34+,35+,36+,38+,39+,40-,41+,42-,43-/m1/s1
InChIKey
PPPCYASYTNJMTF-VSRPWGLLSA-N
Chemical Structure
2D Structure
2D structure of 3-((2S,5S)-5-(2-((2S,4R,6R)-6-(((2S,3S,4R,5R)-5-((S)-2,3-bis((tert-butyldimethylsilyl)oxy)propyl)-4-methoxy-3-((phenylsulfonyl)methyl)tetrahydrofuran-2-yl)methyl)-4-methyl-5-methylenetetrahydro-2H-pyran-2-yl)ethyl)-4-methylenetetrahydrofuran-2-yl)propan-1-ol
CAS: 253128-10-8
CID: 71573317
Formula: C45H78O9SSi2
MW: 851.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight851.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count21
Exact Mass850.49050830
Monoisotopic Mass850.49050830
Topological Polar Surface Area118 Ų
Heavy Atom Count57
Formal Charge0
Complexity1410
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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