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Vinblastine methiodide

CAT: 0024-sc-476146Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-476146Size:10 mg
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CAS Number
61988-79-2

Chemical Information

Vinblastine methiodide
CAS Number61988-79-2
PubChem CID171381309
IUPAC Namemethyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(1R,13S,15S,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1-methyl-11-aza-1-azoniatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-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 iodide
Molecular FormulaC47H61IN4O9
Molecular Weight952.9
Topological Polar Surface Area151
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Heavy Atom Count61
Formal Charge0
Complexity1750
SMILES
CC[C@@]1(C[C@@H]2C[C@@](C3=C(CC[N@+](C2)(C1)C)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.[I-]
InChI
InChI=1S/C47H61N4O9.HI/c1-9-43(55)24-29-25-46(41(53)58-7,37-31(16-21-51(5,26-29)27-43)30-14-11-12-15-34(30)48-37)33-22-32-35(23-36(33)57-6)49(4)39-45(32)18-20-50-19-13-17-44(10-2,38(45)50)40(60-28(3)52)47(39,56)42(54)59-8;/h11-15,17,22-23,29,38-40,48,55-56H,9-10,16,18-21,24-27H2,1-8H3;1H/q+1;/p-1/t29-,38+,39-,40-,43+,44-,45-,46+,47+,51-;/m1./s1
InChIKey
KPWMUSOGFKVSQU-MTVSTKOGSA-M
Chemical Structure
2D Structure
2D structure of Vinblastine methiodide
CAS: 61988-79-2
CID: 171381309
Formula: C47H61IN4O9
MW: 952.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight952.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Exact Mass952.34833
Monoisotopic Mass952.34833
Topological Polar Surface Area151 Ų
Heavy Atom Count61
Formal Charge0
Complexity1750
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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