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Erucifoline

CAT: 0926-FE161550-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-FE161550-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
40158-95-0
Synonyms
(7β,13ε) -19-Hydroxy-12,13-epoxysenecionan-11,16-dione
Smiles
C/C=C\1/CC2 ([C@@] (O2) (C (=O) OCC3=CCN4[C@H]3[C@@H] (CC4) OC1=O) C) CO
Molecular Formula
C18H23NO6
Molecular Weight
349.38 g/mol
Controlled
No

Chemical Information

Erucifoline

CID 6442624 has been reported in Jacobaea aquatica with data available.

CAS Number40158-95-0
PubChem CID6442624
IUPAC Name(5R,9Z,12R,18R)-9-ethylidene-7-(hydroxymethyl)-5-methyl-3,6,11-trioxa-15-azatetracyclo[10.5.1.05,7.015,18]octadec-1(17)-ene-4,10-dione
Molecular FormulaC18H23NO6
Molecular Weight349.4
XLogP-0.2
Topological Polar Surface Area88.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Heavy Atom Count25
Formal Charge0
Complexity685
SMILES
C/C=C\1/CC2([C@@](O2)(C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC1=O)C)CO
InChI
InChI=1S/C18H23NO6/c1-3-11-8-18(10-20)17(2,25-18)16(22)23-9-12-4-6-19-7-5-13(14(12)19)24-15(11)21/h3-4,13-14,20H,5-10H2,1-2H3/b11-3-/t13-,14-,17+,18?/m1/s1
InChIKey
NOQVBHHOUTTZGE-AJDQYRSESA-N
Chemical Structure
2D Structure
2D structure of Erucifoline
CAS: 40158-95-0
CID: 6442624
Formula: C18H23NO6
MW: 349.4
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight349.4
XLogP3-0.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count1
Exact Mass349.15253745
Monoisotopic Mass349.15253745
Topological Polar Surface Area88.6 Ų
Heavy Atom Count25
Formal Charge0
Complexity685
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
AR-E10352-01Erucifoline
AR-E10353-01Erucifoline-d4
RM-E180501-01Erucifoline Impurity 1
AR-E10354-01Erucifoline N-Oxide
RM-E180502-01Erucifoline Impurity 2
AR-E10355-01Erucifoline N-Oxide-d4

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