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Rotenone

CAT: 0926-FR65511-01Size: 2 gDry Ice: NoHazardous: No
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CAT#:0926-FR65511-01Size:2 g
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CAS Number
83-79-4
MDL Number
MFCD09025614
Smiles
CC (=C) [C@H]1CC2=C (O1) C=CC3=C2O[C@@H]4COC5=CC (=C (C=C5[C@@H]4C3=O) OC) OC
Molecular Formula
C23H22O6
Molecular Weight
394.42 g/mol
Controlled
No

Chemical Information

Rotenone

Rotenone is a member of the class of rotenones that consists of 1,2,12,12a-tetrahydrochromeno[3,4-b]furo[2,3-h]chromen-6(6aH)-one substituted at position 2 by a prop-1-en-2-yl group and at positions 8 and 9 by methoxy groups (the 2R,6aS,12aS-isomer). A non-systemic insecticide, it is the principal insecticidal constituent of derris (the dried rhizome and root of Derris elliptica). It has a role as a piscicide, a phytogenic insecticide, a metabolite, a toxin, an antineoplastic agent and a mitochondrial NADH:ubiquinone reductase inhibitor. It is an organic heteropentacyclic compound and a member of rotenones.

CAS Number83-79-4
PubChem CID6758
IUPAC Name(1S,6R,13S)-16,17-dimethoxy-6-prop-1-en-2-yl-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
Molecular FormulaC23H22O6
Molecular Weight394.4
XLogP4.1
Topological Polar Surface Area63.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count29
Formal Charge0
Complexity664
SMILES
CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC
InChI
InChI=1S/C23H22O6/c1-11(2)16-8-14-15(28-16)6-5-12-22(24)21-13-7-18(25-3)19(26-4)9-17(13)27-10-20(21)29-23(12)14/h5-7,9,16,20-21H,1,8,10H2,2-4H3/t16-,20-,21+/m1/s1
InChIKey
JUVIOZPCNVVQFO-HBGVWJBISA-N
Chemical Structure
2D Structure
2D structure of Rotenone
CAS: 83-79-4
CID: 6758
Formula: C23H22O6
MW: 394.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight394.4
XLogP34.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass394.14163842
Monoisotopic Mass394.14163842
Topological Polar Surface Area63.2 Ų
Heavy Atom Count29
Formal Charge0
Complexity664
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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