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Deoxylimonin

CAT: 0926-XD161699-04Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-XD161699-04Size:10 mg
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CAS Number
989-23-1
Synonyms
NSC 314317
Smiles
CC1 (C2CC (=O) C3 (C (C24COC (=O) CC4O1) CCC5 (C3=CC (=O) OC5C6=COC=C6) C) C) C
Molecular Formula
C26H30O7
Molecular Weight
454.51 g/mol
Controlled
No

Chemical Information

Deoxylimonin

Desoxylimonin is a steroid lactone.

CAS Number989-23-1
PubChem CID100026
IUPAC Name18-(furan-3-yl)-9,9,13,19-tetramethyl-4,8,17-trioxapentacyclo[11.8.0.02,7.02,10.014,19]henicos-14-ene-5,12,16-trione
Molecular FormulaC26H30O7
Molecular Weight454.5
XLogP2.2
Topological Polar Surface Area92
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Heavy Atom Count33
Formal Charge0
Complexity968
SMILES
CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CCC5(C3=CC(=O)OC5C6=COC=C6)C)C)C
InChI
InChI=1S/C26H30O7/c1-23(2)16-9-18(27)25(4)15(26(16)13-31-20(28)11-19(26)33-23)5-7-24(3)17(25)10-21(29)32-22(24)14-6-8-30-12-14/h6,8,10,12,15-16,19,22H,5,7,9,11,13H2,1-4H3
InChIKey
QUTATOGBENCRSS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Deoxylimonin
CAS: 989-23-1
CID: 100026
Formula: C26H30O7
MW: 454.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.5
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Exact Mass454.19915329
Monoisotopic Mass454.19915329
Topological Polar Surface Area92 Ų
Heavy Atom Count33
Formal Charge0
Complexity968
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count7
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS3617887-01Deoxylimonin
HY-N7640RDeoxylimonin (Standard)

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