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Duocarmycin TM

CAT: 0931-T11120-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T11120-02Size:5 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
157922-77-5
Target
DNA Alkylator/Crosslinker, DNA Alkylation, ADC Cytotoxin, Antibiotic
Related Pathways
DNA Damage/DNA Repair, Microbiology/Virology, Antibody-drug Conjugate/ADC Related
Purity
>99.99%
Bioactivity
Duocarmycin TM is a DNA alkylator. Duocarmycin TM is an exceptionally potent antitumor antibiotic.
Smiles
COc1cc2cc([nH]c2c(OC)c1OC)C(=O)N1C[C@@H](CCl)c2c1cc(O)c1ccccc21
Molecular Formula
C25H23ClN2O5
Molecular Weight
466.91
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Duocarmycin TM
CAS Number157922-77-5
PubChem CID394851
IUPAC Name[(1S)-1-(chloromethyl)-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-(5,6,7-trimethoxy-1H-indol-2-yl)methanone
Molecular FormulaC25H23ClN2O5
Molecular Weight466.9
XLogP4.6
Topological Polar Surface Area84
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity712
SMILES
COC1=C(C(=C2C(=C1)C=C(N2)C(=O)N3C[C@H](C4=C3C=C(C5=CC=CC=C54)O)CCl)OC)OC
InChI
InChI=1S/C25H23ClN2O5/c1-31-20-9-13-8-17(27-22(13)24(33-3)23(20)32-2)25(30)28-12-14(11-26)21-16-7-5-4-6-15(16)19(29)10-18(21)28/h4-10,14,27,29H,11-12H2,1-3H3/t14-/m1/s1
InChIKey
NRHDGIYFJJUFKN-CQSZACIVSA-N
Chemical Structure
2D Structure
2D structure of Duocarmycin TM
CAS: 157922-77-5
CID: 394851
Formula: C25H23ClN2O5
MW: 466.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight466.9
XLogP34.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass466.1295495
Monoisotopic Mass466.1295495
Topological Polar Surface Area84 Ų
Heavy Atom Count33
Formal Charge0
Complexity712
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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