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Vinflunine ditartrate

CAT: 0926-FV28698-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-FV28698-01Size:1 mg
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CAS Number
194468-36-5
Synonyms
4'-Deoxy-20',20'-difluoro-5'-norvincaleukoblastine ditartrate;20',20'-Difluoro-3',4'-dihydrovinorelbine ditartrate; BMS 710485
MDL Number
MFCD12756258
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.[C@@H] ([C@H] (C (=O) O) O) (C (=O) O) O
Molecular Formula
C53H66F2N4O20
Molecular Weight
1,117.1 g/mol
Controlled
No

Chemical Information

Vinflunine Ditartrate

Vinflunine Ditartrate is the ditartrate salt of vinflunine, a bi-fluorinated derivative of the semisynthetic vinca alkaloid vinorelbine with potential antimitotic and antineoplastic activities. Vinflunine binds to tubulin and inhibits tubulin assembly and disrupts microtubule assembly dynamics. This results in cell cycle arrest in mitosis and an induction of apoptosis.

CAS Number194468-36-5
PubChem CID16220212
IUPAC Namebis((2R,3R)-2,3-dihydroxybutanedioic acid);methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14S,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 FormulaC53H66F2N4O20
Molecular Weight1117.1
Topological Polar Surface Area364
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count25
Rotatable Bond Count16
Heavy Atom Count79
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.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
InChI
InChI=1S/C45H54F2N4O8.2C4H6O6/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;2*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;2*1-2,5-6H,(H,7,8)(H,9,10)/t26-,27+,36-,37+,38+,42+,43+,44-,45-;2*1-,2-/m011/s1
InChIKey
YIHUEPHBPPAAHH-IIQAEXPMSA-N
Chemical Structure
2D Structure
2D structure of Vinflunine Ditartrate
CAS: 194468-36-5
CID: 16220212
Formula: C53H66F2N4O20
MW: 1117.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1117.1
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count25
Rotatable Bond Count16
Exact Mass1116.42384683
Monoisotopic Mass1116.42384683
Topological Polar Surface Area364 Ų
Heavy Atom Count79
Formal Charge0
Complexity1850
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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