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RPR132595A

CAT: 0013-GTR19224759-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19224759-02Size:50 mg
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Description
RPR132595A is an active metabolite of the chemotherapeutic agent CPT-11 (irinotecan), produced via CYP3A4-mediated metabolism. This compound is utilized in pharmacological research to study drug metabolism, enzyme kinetics, and the mechanisms of irinotecan activation and resistance in both in vitro and in vivo experimental models.
CAS Number
185304-42-1
Field of Research
Metabolism Research
Smiles
C (C) C1=C2C (C=3N (C2) C (=O) C4=C (C3) [C@] (CC) (O) C (=O) OC4) =NC=5C1=CC (OC (=O) N6CCC (N) CC6) =CC5
Molecular Formula
C28H30N4O6
Molecular Weight
518.56
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

7-Ethyl-10-(4-amino-1-piperidino)carbonyloxycamptothecin

NPC is a pyranoindolizinoquinoline.

CAS Number185304-42-1
PubChem CID11756356
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] 4-aminopiperidine-1-carboxylate
Molecular FormulaC28H30N4O6
Molecular Weight518.6
XLogP1.2
Topological Polar Surface Area135
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Heavy Atom Count38
Formal Charge0
Complexity1080
SMILES
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N
InChI
InChI=1S/C28H30N4O6/c1-3-17-18-11-16(38-27(35)31-9-7-15(29)8-10-31)5-6-22(18)30-24-19(17)13-32-23(24)12-21-20(25(32)33)14-37-26(34)28(21,36)4-2/h5-6,11-12,15,36H,3-4,7-10,13-14,29H2,1-2H3/t28-/m0/s1
InChIKey
APWFTHDYKJHNEV-NDEPHWFRSA-N
Chemical Structure
2D Structure
2D structure of 7-Ethyl-10-(4-amino-1-piperidino)carbonyloxycamptothecin
CAS: 185304-42-1
CID: 11756356
Formula: C28H30N4O6
MW: 518.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight518.6
XLogP31.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count4
Exact Mass518.21653469
Monoisotopic Mass518.21653469
Topological Polar Surface Area135 Ų
Heavy Atom Count38
Formal Charge0
Complexity1080
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-100638RPR132595A
T78069-01RPR132595A hydrochloride
HY-132545S-01RPR132595A-d3
HY-100638A-01RPR132595A (hydrochloride)

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