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Anticancer agent 218

CAT: 0931-T88002-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T88002-03Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2916406-46-5
Target
Topoisomerase
Related Pathways
DNA Damage/DNA Repair
Bioactivity
Anticancer agent 218 (P136) is a camptothecin-related compound with anticancer properties.
Smiles
[C@@H](C)(N)C1=C2C(C=3N(C2)C(=O)C4=C(C3)[C@](CC)(O)C(=O)OC4)=NC=5C1=CC6=C(C5)OC(F)(F)O6
Molecular Formula
C23H19F2N3O6
Molecular Weight
471.41
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Anticancer agent 218
CAS Number2916406-46-5
PubChem CID171714306
IUPAC Name(5S)-14-[(1S)-1-aminoethyl]-5-ethyl-19,19-difluoro-5-hydroxy-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaene-6,10-dione
Molecular FormulaC23H19F2N3O6
Molecular Weight471.4
XLogP0.8
Topological Polar Surface Area124
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count2
Heavy Atom Count34
Formal Charge0
Complexity1020
SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC6=C(C=C5N=C4C3=C2)OC(O6)(F)F)[C@H](C)N)O
InChI
InChI=1S/C23H19F2N3O6/c1-3-22(31)13-5-15-19-11(7-28(15)20(29)12(13)8-32-21(22)30)18(9(2)26)10-4-16-17(6-14(10)27-19)34-23(24,25)33-16/h4-6,9,31H,3,7-8,26H2,1-2H3/t9-,22-/m0/s1
InChIKey
ADRLUVYFVNVYSZ-AUADJRAKSA-N
Chemical Structure
2D Structure
2D structure of Anticancer agent 218
CAS: 2916406-46-5
CID: 171714306
Formula: C23H19F2N3O6
MW: 471.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight471.4
XLogP30.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count2
Exact Mass471.12419166
Monoisotopic Mass471.12419166
Topological Polar Surface Area124 Ų
Heavy Atom Count34
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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