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2-Hydroxy Irinotecan

CAT: 1596-AR-I03927-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-I03927-02Size:25 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1346597-39-4
Synonyms
(S) -4,11-Diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl 2'-hydroxy-[1,4'-bipiperidine]-1'-carboxylate; 2-Hydroxy Irinotecan
Molecular Formula
C33H38N4O7
Molecular Weight
602.69
API Name
Irinotecan

Chemical Information

2-Hydroxy Irinotecan
CAS Number1346597-39-4
PubChem CID58730923
IUPAC Name[(19S)-10,19-diethyl-19-hydroxy-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] 2-hydroxy-4-piperidin-1-ylpiperidine-1-carboxylate
Molecular FormulaC33H38N4O7
Molecular Weight602.7
XLogP3
Topological Polar Surface Area133
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count5
Heavy Atom Count44
Formal Charge0
Complexity1250
SMILES
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6O)N7CCCCC7
InChI
InChI=1S/C33H38N4O7/c1-3-21-22-15-20(44-32(41)36-13-10-19(14-28(36)38)35-11-6-5-7-12-35)8-9-26(22)34-29-23(21)17-37-27(29)16-25-24(30(37)39)18-43-31(40)33(25,42)4-2/h8-9,15-16,19,28,38,42H,3-7,10-14,17-18H2,1-2H3/t19?,28?,33-/m0/s1
InChIKey
DDBHYRUFETXXKP-JSLFILEWSA-N
Chemical Structure
2D Structure
2D structure of 2-Hydroxy Irinotecan
CAS: 1346597-39-4
CID: 58730923
Formula: C33H38N4O7
MW: 602.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight602.7
XLogP33
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
Complexity1250
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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