Deoxybrevianamide e

CAS	34610-68-9
Structure
Description	Deoxybrevianamide E, an indole alkaloid, is a biosynthetic precursor for advanced metabolites isolated from the marine-derived Aspergillus sp.
Synonyms	L-Prolyl-2-(1,1-diMethylallyl)-L-tryptophan anhydride
IUPAC Name	(3S,8aS)-3-[[2-(2-Methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
Molecular Weight	351.4
Molecular Formula	C21H25N3O2
Canonical SMILES	CC(C)(C=C)C1=C(C2=CC=CC=C2N1)CC3C(=O)N4CCCC4C(=O)N3
InChI	InChI=1S/C21H25N3O2/c1-4-21(2,3)18-14(13-8-5-6-9-15(13)22-18)12-16-20(26)24-11-7-10-17(24)19(25)23-16/h4-6,8-9,16-17,22H,1,7,10-12H2,2-3H3,(H,23,25)/t16-,17-/m0/s1
InChI Key	KUGNSEAHJVSMAJ-IRXDYDNUSA-N
Purity	95%+
Appearance	Oily solid
Complexity	602
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Exact Mass	351.19467705
Heavy Atom Count	26
Isomeric SMILES	CC(C)(C=C)C1=C(C2=CC=CC=C2N1)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3
Monoisotopic Mass	351.19467705
Physical State	Powder
Storage Conditions	Powder: -20°C for 3 years In solvent: -80°C for 2 years
Topological Polar Surface Area	65.2 Ų