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Antidesmone

CAT: 0926-XIA62977-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-XIA62977-02Size:10 mg
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CAS Number
222629-77-8
MDL Number
MFCD20260974
Smiles
CCCCCCCCC1CCC (=O) C2=C1C (=O) C (=C (N2) C) OC
Molecular Formula
C19H29NO3
Molecular Weight
319.4 g/mol
Controlled
No

Chemical Information

Antidesmone

(5S)-3-methoxy-2-methyl-5-octyl-1,5,6,7-tetrahydroquinoline-4,8-dione has been reported in Antidesma venosum, Antidesma membranaceum, and Waltheria indica with data available.

CAS Number222629-77-8
PubChem CID6426678
IUPAC Name(5S)-3-methoxy-2-methyl-5-octyl-1,5,6,7-tetrahydroquinoline-4,8-dione
Molecular FormulaC19H29NO3
Molecular Weight319.4
XLogP5.1
Topological Polar Surface Area55.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Heavy Atom Count23
Formal Charge0
Complexity531
SMILES
CCCCCCCC[C@H]1CCC(=O)C2=C1C(=O)C(=C(N2)C)OC
InChI
InChI=1S/C19H29NO3/c1-4-5-6-7-8-9-10-14-11-12-15(21)17-16(14)18(22)19(23-3)13(2)20-17/h14H,4-12H2,1-3H3,(H,20,22)/t14-/m0/s1
InChIKey
SJWGGIJOUKBIPF-AWEZNQCLSA-N
Chemical Structure
2D Structure
2D structure of Antidesmone
CAS: 222629-77-8
CID: 6426678
Formula: C19H29NO3
MW: 319.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight319.4
XLogP35.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count8
Exact Mass319.21474379
Monoisotopic Mass319.21474379
Topological Polar Surface Area55.4 Ų
Heavy Atom Count23
Formal Charge0
Complexity531
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T19782Antidesmone

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