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CB 966

CAT: 0013-GTR19195205Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19195205Size:25 mg
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Description
CB 966 is a bioactive small molecule compound utilized in biochemical research. It is employed in both in vitro and in vivo studies to investigate cellular pathways and mechanisms relevant to pharmacology and disease modeling.
CAS Number
128312-71-0
Smiles
C[C@@]12[C@] (/C (=C/C=C/3\C (=C) [C@@H] (O) C[C@H] (O) C3) /CCC1) (CC[C@@]2 ([C@@H] (CCCCC (CC) (CC) O) C) [H]) [H]
Molecular Formula
C30H50O3
Molecular Weight
458.72
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CB 966

structure given in first source

CAS Number128312-71-0
PubChem CID9547569
IUPAC Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-7-ethyl-7-hydroxynonan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
Molecular FormulaC30H50O3
Molecular Weight458.7
XLogP6.7
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count9
Heavy Atom Count33
Formal Charge0
Complexity731
SMILES
CCC(CC)(CCCC[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)O
InChI
InChI=1S/C30H50O3/c1-6-30(33,7-2)18-9-8-11-21(3)26-15-16-27-23(12-10-17-29(26,27)5)13-14-24-19-25(31)20-28(32)22(24)4/h13-14,21,25-28,31-33H,4,6-12,15-20H2,1-3,5H3/b23-13+,24-14-/t21-,25-,26-,27+,28+,29-/m1/s1
InChIKey
DFOWDEBIOXYKFC-UTYBNXLZSA-N
Chemical Structure
2D Structure
2D structure of CB 966
CAS: 128312-71-0
CID: 9547569
Formula: C30H50O3
MW: 458.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight458.7
XLogP36.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count9
Exact Mass458.37599545
Monoisotopic Mass458.37599545
Topological Polar Surface Area60.7 Ų
Heavy Atom Count33
Formal Charge0
Complexity731
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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