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Vincristine EP Impurity C

CAT: 1596-AR-V05955-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAS Number
18172-50-4
Synonyms
N-Desmethyl Vinblastine; 1-Demethyl-vincaleukoblastine; N-Deformylleurocristine; N-Deformylvincristine
Molecular Formula
C45H56N4O9
Molecular Weight
796.95
API Name
Vincristine

Chemical Information

1-Demethylvincaleukoblastine

N-Desmethyl Vinblastine has been reported in Catharanthus roseus with data available.

CAS Number18172-50-4
PubChem CID56841098
IUPAC Namemethyl (1S,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-4-[(13S,15R,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]-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 FormulaC45H56N4O9
Molecular Weight796.9
XLogP3.6
Topological Polar Surface Area163
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Heavy Atom Count58
Formal Charge0
Complexity1660
SMILES
CC[C@@]1(C[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]8N6)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O
InChI
InChI=1S/C45H56N4O9/c1-7-41(53)22-27-23-44(39(51)56-5,35-29(14-18-48(24-27)25-41)28-12-9-10-13-32(28)46-35)31-20-30-33(21-34(31)55-4)47-36-43(30)16-19-49-17-11-15-42(8-2,37(43)49)38(58-26(3)50)45(36,54)40(52)57-6/h9-13,15,20-21,27,36-38,46-47,53-54H,7-8,14,16-19,22-25H2,1-6H3/t27-,36+,37-,38+,41-,42+,43-,44-,45-/m0/s1
InChIKey
OBEIXXHHUOSBLA-UQUCNHJPSA-N
Chemical Structure
2D Structure
2D structure of 1-Demethylvincaleukoblastine
CAS: 18172-50-4
CID: 56841098
Formula: C45H56N4O9
MW: 796.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight796.9
XLogP33.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count10
Exact Mass796.40472938
Monoisotopic Mass796.40472938
Topological Polar Surface Area163 Ų
Heavy Atom Count58
Formal Charge0
Complexity1660
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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