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Vincristine-d3 Sulfate

CAT: 0572-TRC-V314252-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-V314252-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1246817-10-6
Synonyms
22-Oxovincaleukoblastine-d3 Sulfate; Leurocristine-d3 Sulfate; Kyocristine-d3; Lilly 37231-d3; NSC 67574-d3; Novopharm-d3; Oncovin-d3; Onkovin-d3; VCR Sulfate-d3; Vincasar PFS-d3; Vincrisul-d3;
Hazard Statement
Fatal if swallowed; UN number: UN2811; Packing Group: II
Purity
>95% (HPLC)
Smiles
O=S(O)(O)=O.CC[C@@]12[C@@]3([H])[C@]4(CCN3CC=C2)[C@](N(C5=CC(OC)=C([C@@]6(C7=C(CC[N@]8C[C@@](C[C@](O)(C8)CC)([H])C6)C9=CC=CC=C9N7)C(OC)=O)C=C54)C=O)([H])[C@](O)([C@@H]1OC(C([2H])([2H])[2H])=O)C(OC)=O
Molecular Formula
C46H55D3N4O14S
Molecular Weight
926.05
InChI
InChI=1S/C46H56N4O10.H2O4S/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6;1-5(2,3)4/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3;(H2,1,2,3,4)/t28-,37+,38-,39-,42+,43-,44-,45+,46+;/m1./s1/i3D3;
Additionnal Information
IUPAC name: methyl (3aR,3a1R,4R,5S,5aR,10bR)-4-(acetoxy-d3)-3a-ethyl-9-((3S,5S,7S,9S)-5-ethyl-5-hydroxy-9-(methoxycarbonyl)-1,4,5,6,7,8,9,10-octahydro-2H-3,7-methano[1]azacycloundecino[5,4-b]indol-9-yl)-6-formyl-5-hydroxy-8-methoxy-3a,3a1,4,5,5a,6,11,12-octahydro-1H-indolizino[8,1-cd]carbazole-5-carboxylate sulfate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Vincristine-d3 (sulfate)
CAS Number1246817-10-6
PubChem CID71752955
IUPAC Namemethyl (1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(13S,15S,17S)-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]-8-formyl-10-hydroxy-5-methoxy-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 FormulaC46H58N4O14S
Molecular Weight926.1
Topological Polar Surface Area254
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count16
Rotatable Bond Count10
Heavy Atom Count65
Formal Charge0
Complexity1830
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=O)CC.OS(=O)(=O)O
InChI
InChI=1S/C46H56N4O10.H2O4S/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6;1-5(2,3)4/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3;(H2,1,2,3,4)/t28-,37+,38-,39-,42+,43-,44-,45+,46+;/m1./s1/i3D3;
InChIKey
AQTQHPDCURKLKT-HFGIHNKKSA-N
Chemical Structure
2D Structure
2D structure of Vincristine-d3 (sulfate)
CAS: 1246817-10-6
CID: 71752955
Formula: C46H58N4O14S
MW: 926.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight926.1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count16
Rotatable Bond Count10
Exact Mass925.38585395
Monoisotopic Mass925.38585395
Topological Polar Surface Area254 Ų
Heavy Atom Count65
Formal Charge0
Complexity1830
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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