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Duocarmycin SA intermediate-2

CAT: 0931-TYD-02732-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-TYD-02732-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2209030-98-6
Target
Antibiotic
Related Pathways
Microbiology/Virology
Bioactivity
Duocarmycin SA intermediate-2 is an intermediary compound in the synthesis of the antibiotic Duocarmycin SA. It can induce sequence-selective alkylation of double-stranded DNA (alkylation) and exhibits synergistic anticancer cytotoxicity when combined with proton radiation.
Smiles
O=S(=O)(C1=CC=C(C=C1)C)N2C=C(C=3C=CC(OCC=4C=CC=CC4)=CC32)CO[Si](C)(C)C(C)(C)C
Molecular Formula
C29H35NO4SSi
Molecular Weight
521.74
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Duocarmycin SA intermediate-2
CAS Number2209030-98-6
PubChem CID169450258
IUPAC Nametert-butyl-dimethyl-[[1-(4-methylphenyl)sulfonyl-6-phenylmethoxyindol-3-yl]methoxy]silane
Molecular FormulaC29H35NO4SSi
Molecular Weight521.7
Topological Polar Surface Area65.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Heavy Atom Count36
Formal Charge0
Complexity806
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C2C=C(C=C3)OCC4=CC=CC=C4)CO[Si](C)(C)C(C)(C)C
InChI
InChI=1S/C29H35NO4SSi/c1-22-12-15-26(16-13-22)35(31,32)30-19-24(21-34-36(5,6)29(2,3)4)27-17-14-25(18-28(27)30)33-20-23-10-8-7-9-11-23/h7-19H,20-21H2,1-6H3
InChIKey
LNNHMEFSVDHHRF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Duocarmycin SA intermediate-2
CAS: 2209030-98-6
CID: 169450258
Formula: C29H35NO4SSi
MW: 521.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight521.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Exact Mass521.20560631
Monoisotopic Mass521.20560631
Topological Polar Surface Area65.9 Ų
Heavy Atom Count36
Formal Charge0
Complexity806
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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