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Irinotecan Lactone Impurity

CAT: 0572-TRC-I767520-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-I767520-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
143490-53-3
Synonyms
[1,4'-Bipiperidine]-1'-carboxylic acid, 3,10-diethyl-11,13-dihydro-1,13-dioxo-1H,3H-furo[3',4':6,7]indolizino[1,2-b]quinolin-8-yl ester; [1,4'-Bipiperidine]-1'-carboxylic Acid 3,10-Diethyl-11,13-dihydro-1,13-dioxo-1H,3H- furo[3',4':6,7]indolizino[1,2-b]quinolin-8-yl Ester
Hazard Statement
Harmful if swallowed
Smiles
CCC1OC(=O)C2=C1C=C3N(Cc4c(CC)c5cc(OC(=O)N6CCC(CC6)N7CCCCC7)ccc5nc34)C2=O
Molecular Formula
C32 H36 N4 O5
Molecular Weight
556.65
InChI
InChI=1S/C32H36N4O5/c1-3-21-22-16-20(40-32(39)35-14-10-19(11-15-35)34-12-6-5-7-13-34)8-9-25(22)33-29-24(21)18-36-26(29)17-23-27(4-2)41-31(38)28(23)30(36)37/h8-9,16-17,19,27H,3-7,10-15,18H2,1-2H3
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Irinotecan Lactone Impurity
CAS Number143490-53-3
PubChem CID58730920
IUPAC Name(5,13-diethyl-7,9-dioxo-6-oxa-10,20-diazapentacyclo[10.8.0.02,10.04,8.014,19]icosa-1(20),2,4(8),12,14(19),15,17-heptaen-16-yl) 4-piperidin-1-ylpiperidine-1-carboxylate
Molecular FormulaC32H36N4O5
Molecular Weight556.7
XLogP4
Topological Polar Surface Area92.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Heavy Atom Count41
Formal Charge0
Complexity1140
SMILES
CCC1C2=C(C(=O)N3CC4=C(C5=C(C=CC(=C5)OC(=O)N6CCC(CC6)N7CCCCC7)N=C4C3=C2)CC)C(=O)O1
InChI
InChI=1S/C32H36N4O5/c1-3-21-22-16-20(40-32(39)35-14-10-19(11-15-35)34-12-6-5-7-13-34)8-9-25(22)33-29-24(21)18-36-26(29)17-23-27(4-2)41-31(38)28(23)30(36)37/h8-9,16-17,19,27H,3-7,10-15,18H2,1-2H3
InChIKey
MPKLBQKGQFVIOG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Irinotecan Lactone Impurity
CAS: 143490-53-3
CID: 58730920
Formula: C32H36N4O5
MW: 556.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight556.7
XLogP34
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count5
Exact Mass556.26857026
Monoisotopic Mass556.26857026
Topological Polar Surface Area92.3 Ų
Heavy Atom Count41
Formal Charge0
Complexity1140
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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