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1-Decarboxy-3-oxo-ceanothic acid

CAT: 0931-TN2529Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TN2529Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
214150-74-0
Target
DNA/RNA Synthesis, Apoptosis
Related Pathways
Apoptosis, Cell Cycle/Checkpoint, DNA Damage/DNA Repair
Bioactivity
1-Decarboxy-3-oxo-ceanothic acid exhibits in vitro cytotoxic activity in a human ovarian adenocarcinoma cell line, mediated at least in part by induction of apoptosis. It is cytotoxic against OVCAR-3 and HeLa cancer cell lines with IC50 values of 2.8 and 6.6 microg/mL, respectively, and has an IC50 of 11.3 microg/mL against normal cell line FS-5.
Smiles
[H][C@@]12CC[C@]3(C)[C@]([H])(CC[C@]4([H])[C@@]5([H])[C@@H](CC[C@@]5(CC[C@@]34C)C(O)=O)C(C)=C)[C@@]1(C)CC(=O)C2(C)C
Molecular Formula
C29H44O3
Molecular Weight
440.668
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

1-Decarboxy-3-oxo-ceanothic acid
CAS Number214150-74-0
PubChem CID23243541
IUPAC Name(1R,2R,5S,8R,9R,10R,13R,14R,18R)-1,2,14,17,17-pentamethyl-16-oxo-8-prop-1-en-2-ylpentacyclo[11.7.0.02,10.05,9.014,18]icosane-5-carboxylic acid
Molecular FormulaC29H44O3
Molecular Weight440.7
XLogP7.5
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count32
Formal Charge0
Complexity887
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(CC(=O)C5(C)C)C)C)C(=O)O
InChI
InChI=1S/C29H44O3/c1-17(2)18-10-13-29(24(31)32)15-14-27(6)19(23(18)29)8-9-21-26(5)16-22(30)25(3,4)20(26)11-12-28(21,27)7/h18-21,23H,1,8-16H2,2-7H3,(H,31,32)/t18-,19+,20-,21+,23+,26-,27+,28+,29-/m0/s1
InChIKey
NUDCZUBEFGYVSS-RSICVRGJSA-N
Chemical Structure
2D Structure
2D structure of 1-Decarboxy-3-oxo-ceanothic acid
CAS: 214150-74-0
CID: 23243541
Formula: C29H44O3
MW: 440.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.7
XLogP37.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass440.32904526
Monoisotopic Mass440.32904526
Topological Polar Surface Area54.4 Ų
Heavy Atom Count32
Formal Charge0
Complexity887
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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