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Vincristine EP Impurity B

CAT: 1596-AR-V06708-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-V06708-01Size:10 Units
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CAS Number
68135-16-0
Synonyms
Methyl (3aR,4R,5S,5aR,10bR,13aR) -4- (acetyloxy) -3a-ethyl-9-[ (5R,7S,9S) -5-ethyl-9- (methoxycarbonyl) -1,4,5,6,7,8,9,10-octahydro-2H-3,7-methanoazacycloundecino[5,4-b]indol-9-yl]-6-formyl-5-hydroxy-8-methoxy-3a,4,5,5a,6,11,12,13a-octahydro-1H-indolizino[8,1-cd]carbazole-5-carboxylate (as per EP) ; 4â€2-Deoxy Vincristine
Molecular Formula
C46H56N4O9
Molecular Weight
808.97
API Name
Vincristine

Chemical Information

CID 20055311
CAS Number68135-16-0
PubChem CID20055311
IUPAC Namemethyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,17R)-17-ethyl-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-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
Molecular FormulaC46H56N4O9
Molecular Weight809.0
XLogP3.9
Topological Polar Surface Area151
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Heavy Atom Count59
Formal Charge0
Complexity1700
SMILES
CC[C@@H]1C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC
InChI
InChI=1S/C46H56N4O9/c1-7-28-20-29-23-45(41(53)57-5,37-31(14-18-48(24-28)25-29)30-12-9-10-13-34(30)47-37)33-21-32-35(22-36(33)56-4)50(26-51)39-44(32)16-19-49-17-11-15-43(8-2,38(44)49)40(59-27(3)52)46(39,55)42(54)58-6/h9-13,15,21-22,26,28-29,38-40,47,55H,7-8,14,16-20,23-25H2,1-6H3/t28-,29-,38+,39-,40-,43-,44-,45+,46+/m1/s1
InChIKey
KLFUUCHXSFIPMH-VSBPWMKXSA-N
Chemical Structure
2D Structure
2D structure of CID 20055311
CAS: 68135-16-0
CID: 20055311
Formula: C46H56N4O9
MW: 809.0
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight809.0
XLogP33.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Exact Mass808.40472938
Monoisotopic Mass808.40472938
Topological Polar Surface Area151 Ų
Heavy Atom Count59
Formal Charge0
Complexity1700
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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CS-O-63498Vincristine Impurity L
CS-O-63495Vincristine Impurity J
RM-V090318-01Vincristine Impurity 18
RM-V090301-01Vincristine EP Impurity A
RM-V090309-01Vincristine Impurity 9
RM-V090314-01Vincristine Impurity 14
RM-V090313-01Vincristine Impurity 13
RM-V090315-01Vincristine Impurity 15
RM-V090310-01Vincristine Impurity 10
CS-O-63490Deacetoxy Vincristine Impurity P

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