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Anticancer agent 39

CAT: 0013-GTR19221610-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19221610-01Size:5 mg
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Description
Anticancer Agent 39 (B12) is a fluorescent JOA derivative that exhibits potent anti-proliferative activity against HGC-27 gastric cancer cells (IC50 = 0.39 μM) . Its mechanism involves inducing apoptosis via mitochondrial membrane potential collapse and it further inhibits colony formation and cell migration in vitro.
CAS Number
2762426-00-4
Field of Research
Cell Biology
Smiles
[H][C@@]12C[C@H] (O) [C@]3 ([H]) [C@@] ([C@@H]1O) (C (=O) C2=C) [C@@]1 ([H]) C[C@]2 ([H]) C (C) (C) CCC[C@@]32[C@H] (OCCCc2cn (CCOCCOCCOCCN3C (=O) c4cccc5c (ccc (C3=O) c45) N3CCCCC3) nn2) O1
Molecular Formula
C50H65N5O10
Molecular Weight
896.08
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-[2-[2-[2-[2-[4-[3-[[(1S,2S,3S,5S,8S,9R,11R,16R,18R)-3,18-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-yl]oxy]propyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CAS Number2762426-00-4
PubChem CID166635654
IUPAC Name2-[2-[2-[2-[2-[4-[3-[[(1S,2S,3S,5S,8S,9R,11R,16R,18R)-3,18-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-yl]oxy]propyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
Molecular FormulaC50H65N5O10
Molecular Weight896.1
XLogP4.5
Topological Polar Surface Area175
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count18
Heavy Atom Count65
Formal Charge0
Complexity1760
SMILES
CC1(CCC[C@]23[C@@H]1C[C@H]([C@]45[C@H]2[C@H](C[C@H]([C@H]4O)C(=C)C5=O)O)O[C@H]3OCCCC6=CN(N=N6)CCOCCOCCOCCN7C(=O)C8=C9C(=C(C=C8)N1CCCCC1)C=CC=C9C7=O)C
InChI
InChI=1S/C50H65N5O10/c1-31-36-28-38(56)42-49-16-9-15-48(2,3)39(49)29-40(50(42,43(31)57)44(36)58)65-47(49)64-21-8-10-32-30-54(52-51-32)19-22-61-24-26-63-27-25-62-23-20-55-45(59)34-12-7-11-33-37(53-17-5-4-6-18-53)14-13-35(41(33)34)46(55)60/h7,11-14,30,36,38-40,42,44,47,56,58H,1,4-6,8-10,15-29H2,2-3H3/t36-,38-,39+,40+,42-,44+,47+,49-,50+/m0/s1
InChIKey
NUZOFQOVVLZSJD-HNROULIUSA-N
Chemical Structure
2D Structure
2D structure of 2-[2-[2-[2-[2-[4-[3-[[(1S,2S,3S,5S,8S,9R,11R,16R,18R)-3,18-dihydroxy-12,12-dimethyl-6-methylidene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-yl]oxy]propyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CAS: 2762426-00-4
CID: 166635654
Formula: C50H65N5O10
MW: 896.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight896.1
XLogP34.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count13
Rotatable Bond Count18
Exact Mass895.47314329
Monoisotopic Mass895.47314329
Topological Polar Surface Area175 Ų
Heavy Atom Count65
Formal Charge0
Complexity1760
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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