Structure Database (LMSD)
Common Name
(4E)-S-Antazirine
Systematic Name
methyl 3-(13,13-dibromotrideca-1E,12-dienyl)-2H-azirine-2S-carboxylate
Synonyms
LM ID
LMSP01080044
Formula
C17H25NO2Br2
Exact Mass
Calculate m/z
433.025201
Status
Active
3D model of (4E)-S-Antazirine
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
KUIICVNFNJTIGS-TYZQSYOASA-N
InChi (Click to copy)
InChI=1S/C17H25Br2NO2/c1-22-17(21)16-14(20-16)12-10-8-6-4-2-3-5-7-9-11-13-15(18)19/h10,12-13,16H,2-9,11H2,1H3/b12-10+/t16-/m0/s1
SMILES (Click to copy)
Br/C(/Br)=C/CCCCCCCCC/C=C/C1[C@@]([H])(C(OC)=O)N=1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Dysidea fragilis
(#1336851)
Demospongiae
(#6042)
New azacyclopropene derivatives from Dysidea fragilis collected in Pohnpei.,
J Nat Prod, 1995
J Nat Prod, 1995
Pubmed ID:
7494151
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
22
Rings
1
Aromatic Rings
0
Rotatable Bonds
13
Van der Waals Molecular Volume
346.88
Topological Polar Surface Area
38.66
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
3
logP
5.97
Molar Refractivity
100.38
Admin
Created at
-
Updated at
12th Dec 2023