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Vinflunine Tartrate

CAT: 1410-M17186Size: 1 EachDry Ice: NoHazardous: No
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Description
Vinflunine Tartrat is a new vinca alkaloid uniquely fluorinated with the properties of mitotic-arresting and tubulin-interacting activity.
CAS Number
1201898-17-0
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
967.02
Molecular Formula
C45H54F2N4O8·xC4H6O6
Notes
Research use only, not for human use.
Receptor
Microtubules

Chemical Information

(2R,3R)-2,3-Dihydroxybutanedioic acid;methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14R,16R)-16-(1,1-difluoroethyl)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
CAS Number1201898-17-0
PubChem CID53245637
IUPAC Name(2R,3R)-2,3-dihydroxybutanedioic acid;methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14R,16R)-16-(1,1-difluoroethyl)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
Molecular FormulaC49H60F2N4O14
Molecular Weight967.0
Topological Polar Surface Area249
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count19
Rotatable Bond Count13
Heavy Atom Count69
Formal Charge0
Complexity1850
SMILES
CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2OC(=O)C)(C(=O)OC)O)N(C5=CC(=C(C=C45)[C@]6(C[C@H]7C[C@H](CN(C7)CC8=C6NC9=CC=CC=C89)C(C)(F)F)C(=O)OC)OC)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
InChI
InChI=1S/C45H54F2N4O8.C4H6O6/c1-8-42-14-11-16-51-17-15-43(36(42)51)30-19-31(34(56-5)20-33(30)49(4)37(43)45(55,40(54)58-7)38(42)59-25(2)52)44(39(53)57-6)21-26-18-27(41(3,46)47)23-50(22-26)24-29-28-12-9-10-13-32(28)48-35(29)44;5-1(3(7)8)2(6)4(9)10/h9-14,19-20,26-27,36-38,48,55H,8,15-18,21-24H2,1-7H3;1-2,5-6H,(H,7,8)(H,9,10)/t26-,27-,36+,37-,38-,42-,43-,44+,45+;1-,2-/m11/s1
InChIKey
TXONSEMUKVZUON-SYVFVGEFSA-N
Chemical Structure
2D Structure
2D structure of (2R,3R)-2,3-Dihydroxybutanedioic acid;methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14R,16R)-16-(1,1-difluoroethyl)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
CAS: 1201898-17-0
CID: 53245637
Formula: C49H60F2N4O14
MW: 967.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight967.0
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count19
Rotatable Bond Count13
Exact Mass966.40740892
Monoisotopic Mass966.40740892
Topological Polar Surface Area249 Ų
Heavy Atom Count69
Formal Charge0
Complexity1850
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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