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Anonamine

CAT: 0926-LEA56666-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-LEA56666-03Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
111566-66-6
Smiles
CC1=CC (=C (C=C1C) N) C.Cl
Molecular Formula
C19H28NO7+
Molecular Weight
382.40 g/mol
Controlled
No

Chemical Information

Anonamine

macrocyclic secopyrrolizidine alkaloid from Senecio anonymus

CAS Number111566-66-6
PubChem CID44559774
IUPAC Name(1R,4E,6R,7R,11Z)-7-hydroxy-4-(2-hydroxyethylidene)-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
Molecular FormulaC19H27NO7
Molecular Weight381.4
XLogP0.2
Topological Polar Surface Area113
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count1
Heavy Atom Count27
Formal Charge0
Complexity669
SMILES
C[C@@H]1C/C(=C\CO)/C(=O)O[C@@H]2CCN(C/C=C(\C2=O)/COC(=O)[C@]1(C)O)C
InChI
InChI=1S/C19H27NO7/c1-12-10-13(6-9-21)17(23)27-15-5-8-20(3)7-4-14(16(15)22)11-26-18(24)19(12,2)25/h4,6,12,15,21,25H,5,7-11H2,1-3H3/b13-6+,14-4-/t12-,15-,19-/m1/s1
InChIKey
DJXQRYTVVBNRKB-XVBFEBCMSA-N
Chemical Structure
2D Structure
2D structure of Anonamine
CAS: 111566-66-6
CID: 44559774
Formula: C19H27NO7
MW: 381.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight381.4
XLogP30.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count1
Exact Mass381.17875220
Monoisotopic Mass381.17875220
Topological Polar Surface Area113 Ų
Heavy Atom Count27
Formal Charge0
Complexity669
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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