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Elomotecan hydrochloride

CAT: 0013-GTR19189337Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19189337Size:5 mg
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Description
Elomotecan hydrochloride (BN 80927) is a homocamptothecin-derived dual inhibitor of topoisomerase I and II. It exhibits potent antiproliferative activity against various cancer cell lines in vitro and has demonstrated antitumor efficacy in animal models, supporting its investigation as a chemotherapeutic agent.
CAS Number
220997-99-9
Field of Research
Molecular Biology
Smiles
Cl.CC[C@@]1 (O) CC (=O) OCc2c1cc1-c3nc4cc (Cl) c (C) cc4c (CN4CCC (C) CC4) c3Cn1c2=O
Molecular Formula
C29H33Cl2N3O4
Molecular Weight
558.5
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Elomotecan hydrochloride
CAS Number220997-99-9
PubChem CID216300
IUPAC Name(20R)-6-chloro-20-ethyl-20-hydroxy-7-methyl-10-[(4-methylpiperidin-1-yl)methyl]-17-oxa-3,13-diazapentacyclo[11.9.0.02,11.04,9.015,21]docosa-1(22),2,4(9),5,7,10,15(21)-heptaene-14,18-dione;hydrochloride
Molecular FormulaC29H33Cl2N3O4
Molecular Weight558.5
Topological Polar Surface Area83
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count38
Formal Charge0
Complexity1020
SMILES
CC[C@]1(CC(=O)OCC2=C1C=C3C4=NC5=C(C=C(C(=C5)Cl)C)C(=C4CN3C2=O)CN6CCC(CC6)C)O.Cl
InChI
InChI=1S/C29H32ClN3O4.ClH/c1-4-29(36)12-26(34)37-15-21-22(29)10-25-27-20(14-33(25)28(21)35)19(13-32-7-5-16(2)6-8-32)18-9-17(3)23(30)11-24(18)31-27;/h9-11,16,36H,4-8,12-15H2,1-3H3;1H/t29-;/m1./s1
InChIKey
OLYFGLXPXPABOP-XXIQNXCHSA-N
Chemical Structure
2D Structure
2D structure of Elomotecan hydrochloride
CAS: 220997-99-9
CID: 216300
Formula: C29H33Cl2N3O4
MW: 558.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight558.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass557.1848119
Monoisotopic Mass557.1848119
Topological Polar Surface Area83 Ų
Heavy Atom Count38
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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