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Irinotecan EP Impurity M

CAT: 1299-RM-I200316-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-I200316-01Size:10 mg
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CAS Number
185336-12-3
Synonyms
(4S) -4,11-diethyl-4,12-dihydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl [1,4'-bipiperidine]-1'-carboxylate
Molecular Formula
C33H38N4O7
Molecular Weight
602.68
Target Alternative Name
Irinotecan
Product Name Synonym
(4S) -4,11-diethyl-4,12-dihydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl [1,4'-bipiperidine]-1'-carboxylate

Chemical Information

(4S)-4,11-Diethyl-4,12-dihydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl [1,4'-bipiperidine]-1'-carboxylate
CAS Number185336-12-3
PubChem CID58730919
IUPAC Name[(19S)-10,19-diethyl-12,19-dihydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
Molecular FormulaC33H38N4O7
Molecular Weight602.7
XLogP2.4
Topological Polar Surface Area133
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count44
Formal Charge0
Complexity1240
SMILES
CCC1=C2C(N3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7)O
InChI
InChI=1S/C33H38N4O7/c1-3-21-22-16-20(44-32(41)36-14-10-19(11-15-36)35-12-6-5-7-13-35)8-9-25(22)34-28-26-17-24-23(18-43-31(40)33(24,42)4-2)29(38)37(26)30(39)27(21)28/h8-9,16-17,19,30,39,42H,3-7,10-15,18H2,1-2H3/t30?,33-/m0/s1
InChIKey
XQUUJPQAMJFQHV-OQGPVULJSA-N
Chemical Structure
2D Structure
2D structure of (4S)-4,11-Diethyl-4,12-dihydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl [1,4'-bipiperidine]-1'-carboxylate
CAS: 185336-12-3
CID: 58730919
Formula: C33H38N4O7
MW: 602.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight602.7
XLogP32.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Exact Mass602.27404956
Monoisotopic Mass602.27404956
Topological Polar Surface Area133 Ų
Heavy Atom Count44
Formal Charge0
Complexity1240
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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