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Necrocide1

CAT: 0957-E5880-04Size: 1 gDry Ice: NoHazardous: No
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CAT#:0957-E5880-04Size:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Necrocide1 is a potent inducer of cancer cell necrosis and displays antiproliferative activity with IC50 values of 0.48 nM and 2 nM for MCF-7 and PC3 cells, respectively. Necrocide1 also exerts potent antitumor effects in xenograft models.
CAS Number
1247028-61-0
Molecular Formula
C23H27NO3

Chemical Information

Necrocide 1
CAS Number1247028-61-0
PubChem CID46919880
IUPAC Name(3S)-3-cycloheptyl-3-(4-hydroxyphenyl)-6-methoxy-7-methyl-1H-indol-2-one
Molecular FormulaC23H27NO3
Molecular Weight365.5
XLogP5.6
Topological Polar Surface Area58.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count27
Formal Charge0
Complexity522
SMILES
CC1=C(C=CC2=C1NC(=O)[C@@]2(C3CCCCCC3)C4=CC=C(C=C4)O)OC
InChI
InChI=1S/C23H27NO3/c1-15-20(27-2)14-13-19-21(15)24-22(26)23(19,16-7-5-3-4-6-8-16)17-9-11-18(25)12-10-17/h9-14,16,25H,3-8H2,1-2H3,(H,24,26)/t23-/m0/s1
InChIKey
JLWDEIVDLTXBGE-QHCPKHFHSA-N
Chemical Structure
2D Structure
2D structure of Necrocide 1
CAS: 1247028-61-0
CID: 46919880
Formula: C23H27NO3
MW: 365.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight365.5
XLogP35.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass365.19909372
Monoisotopic Mass365.19909372
Topological Polar Surface Area58.6 Ų
Heavy Atom Count27
Formal Charge0
Complexity522
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

Alternative Products

CatalogName
C03616-1gNecrocide1

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