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Roccellic Acid

CAT: 0931-T36409-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T36409-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
29838-46-8
Target
Others, CDK
Related Pathways
Cell Cycle/Checkpoint, Others
Bioactivity
Roccellic acid is a lichen secondary metabolite that has been found in R. montagnei and has antibacterial and anticancer activities.1,2 It is active against the bacteria S. gordonii and P. gingivalis (MIC = 46.9 μg/ml for both) .1 Roccellic acid (100 μg/ml) inhibits proliferation of MDA-MB-231, MCF-7, and DLD-1 cancer cells by 65.3, 75.8, and 87.9%, respectively.2
Smiles
CCCCCCCCCCCC[C@H]([C@H](C)C(O)=O)C(O)=O
Molecular Formula
C17H32O4
Molecular Weight
300.43
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Roccellic acid

Roccellic acid is a long-chain fatty acid.

CAS Number29838-46-8
PubChem CID11449446
IUPAC Name(2R,3S)-2-dodecyl-3-methylbutanedioic acid
Molecular FormulaC17H32O4
Molecular Weight300.4
XLogP6.1
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count14
Heavy Atom Count21
Formal Charge0
Complexity289
SMILES
CCCCCCCCCCCC[C@H]([C@H](C)C(=O)O)C(=O)O
InChI
InChI=1S/C17H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-15(17(20)21)14(2)16(18)19/h14-15H,3-13H2,1-2H3,(H,18,19)(H,20,21)/t14-,15+/m0/s1
InChIKey
CADNMISJDLVPCK-LSDHHAIUSA-N
Chemical Structure
2D Structure
2D structure of Roccellic acid
CAS: 29838-46-8
CID: 11449446
Formula: C17H32O4
MW: 300.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight300.4
XLogP36.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count14
Exact Mass300.23005950
Monoisotopic Mass300.23005950
Topological Polar Surface Area74.6 Ų
Heavy Atom Count21
Formal Charge0
Complexity289
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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