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Vinblastine-d3 Sulfate

CAT: 0572-TRC-V314002-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-V314002-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1246818-72-3
Hazard Statement
No Data Available
Smiles
[2H]C([2H])([2H])C(=O)O[C@@H]1[C@]2(CC)C=CCN3CC[C@@]4([C@H]23)[C@@H](N(C)c5cc(OC)c(cc45)[C@@]6(C[C@H]7C[N@](CCc8c6[nH]c9ccccc89)C[C@@](O)(CC)C7)C(=O)OC)[C@@]1(O)C(=O)OC.OS(=O)(=O)O
Molecular Formula
C46 D3 H55 N4 O9 . H2 S O4
Molecular Weight
912.071
InChI
InChI=1S/C46H58N4O9.H2O4S/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7;1-5(2,3)4/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3;(H2,1,2,3,4)/t28-,37-,38+,39+,42+,43+,44+,45+,46-;/m0./s1/i3D3;
Additionnal Information
IUPAC name: methyl (1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(1S,13R,15R,17R)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5(10),6,8-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-11-(2,2,2-trideuterioacetyl)oxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;sulfuric acid
Shipping Conditions
Room Temperature

Chemical Information

Vinblastine-d3 Sulfate
CAS Number1246818-72-3
PubChem CID163285610
IUPAC Namemethyl (1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13R,15R,17R)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-11-(2,2,2-trideuterioacetyl)oxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate;sulfuric acid
Molecular FormulaC46H60N4O13S
Molecular Weight912.1
Topological Polar Surface Area237
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count16
Rotatable Bond Count10
Heavy Atom Count64
Formal Charge0
Complexity1780
SMILES
[2H]C([2H])([2H])C(=O)O[C@@H]1[C@@]2(C=CCN3[C@@H]2[C@]4(CC3)[C@H]([C@]1(C(=O)OC)O)N(C5=CC(=C(C=C45)[C@@]6(C[C@@H]7C[C@@](CN(C7)CCC8=C6NC9=CC=CC=C89)(CC)O)C(=O)OC)OC)C)CC.OS(=O)(=O)O
InChI
InChI=1S/C46H58N4O9.H2O4S/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7;1-5(2,3)4/h10-14,16,21-22,28,37-39,47,54-55H,8-9,15,17-20,23-26H2,1-7H3;(H2,1,2,3,4)/t28-,37-,38+,39+,42+,43+,44+,45+,46-;/m0./s1/i3D3;
InChIKey
KDQAABAKXDWYSZ-CBWYPRDUSA-N
Chemical Structure
2D Structure
2D structure of Vinblastine-d3 Sulfate
CAS: 1246818-72-3
CID: 163285610
Formula: C46H60N4O13S
MW: 912.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight912.1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count16
Rotatable Bond Count10
Exact Mass911.40658939
Monoisotopic Mass911.40658939
Topological Polar Surface Area237 Ų
Heavy Atom Count64
Formal Charge0
Complexity1780
Isotope Atom Count3
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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