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(R) -Exatecan Intermediate 1

CAT: 0013-GTR19237708-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19237708-02Size:50 mg
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Description
(R) -Exatecan Intermediate 1 (Compound 6) is a stereoisomeric precursor used in synthesizing the camptothecin-derived anticancer agent Exatecan. This topoisomerase I inhibitor is employed in research for its activity against tumor cell proliferation in models of ovarian, lung, and breast cancers.
CAS Number
110351-91-2
Field of Research
Pharmacology & Drug Discovery
Smiles
C (C) [C@@]1 (O) C2=C (C (=O) N3C (=C2) C (=O) CC3) COC1=O
Molecular Formula
C13H13NO5
Molecular Weight
263.25
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(R)-4-Ethyl-4-hydroxy-7,8-dihydro-1H-pyrano[3,4-f]indolizine-3,6,10(4H)-trione
CAS Number110351-91-2
PubChem CID13891179
IUPAC Name(4R)-4-ethyl-4-hydroxy-7,8-dihydro-1H-pyrano[3,4-f]indolizine-3,6,10-trione
Molecular FormulaC13H13NO5
Molecular Weight263.25
XLogP-0.8
Topological Polar Surface Area83.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count19
Formal Charge0
Complexity574
SMILES
CC[C@]1(C2=C(COC1=O)C(=O)N3CCC(=O)C3=C2)O
InChI
InChI=1S/C13H13NO5/c1-2-13(18)8-5-9-10(15)3-4-14(9)11(16)7(8)6-19-12(13)17/h5,18H,2-4,6H2,1H3/t13-/m1/s1
InChIKey
IGKWOGMVAOYVSJ-CYBMUJFWSA-N
Chemical Structure
2D Structure
2D structure of (R)-4-Ethyl-4-hydroxy-7,8-dihydro-1H-pyrano[3,4-f]indolizine-3,6,10(4H)-trione
CAS: 110351-91-2
CID: 13891179
Formula: C13H13NO5
MW: 263.25
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight263.25
XLogP3-0.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass263.07937252
Monoisotopic Mass263.07937252
Topological Polar Surface Area83.9 Ų
Heavy Atom Count19
Formal Charge0
Complexity574
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

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