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Spheroidenone

CAT: 0926-FS57826-04Size: 5000 μgDry Ice: NoHazardous: No
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CAT#:0926-FS57826-04Size:5000 μg
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CAS Number
13836-70-9
Synonyms
3,4-Didehydro-1,2,7′,8′-tetrahydro-1-methoxy-2-oxo-ψ, ψ-carotene
MDL Number
MFCD31735150
Smiles
CC (=CCC/C (=C/CC/C (=C/C=C/C (=C/C=C/C=C (\C) /C=C/C=C (\C) /C=C/C=C (\C) /C=C/C (=O) C (C) (C) OC) /C) /C) /C) C
Molecular Formula
C41H58O2
Molecular Weight
582.9 g/mol
Shipping Conditions
Cool Pack
Controlled
No

Chemical Information

Spheroidenone

Spheroiden-2-one is the carotenone that is the 2-oxo derivative of (3E)-1-methoxy-3,4-didehydro-1,2,7',8'-tetrahydro-,-carotene. It has a role as a bacterial metabolite.

CAS Number13836-70-9
PubChem CID5366412
IUPAC Name(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-3-one
Molecular FormulaC41H58O2
Molecular Weight582.9
XLogP13.9
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count18
Heavy Atom Count43
Formal Charge0
Complexity1230
SMILES
CC(=CCC/C(=C/CC/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)C(C)(C)OC)/C)/C)/C)C
InChI
InChI=1S/C41H58O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h12-13,15-16,18-21,23-27,29-32H,14,17,22,28H2,1-11H3/b13-12+,23-15+,24-16+,29-18+,32-31+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+
InChIKey
ZQFURSYWJPLAJR-FZFXUSNISA-N
Chemical Structure
2D Structure
2D structure of Spheroidenone
CAS: 13836-70-9
CID: 5366412
Formula: C41H58O2
MW: 582.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight582.9
XLogP313.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count18
Exact Mass582.44368109
Monoisotopic Mass582.44368109
Topological Polar Surface Area26.3 Ų
Heavy Atom Count43
Formal Charge0
Complexity1230
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count11
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TN11471-01Spheroidenone

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