Aeroplysinin I

CAS	28656-91-9
Structure
Description	Aeroplysinin 1 is a secondary metabolite isolated from marine sponges.
Synonyms	(1R)-1,6β-Dihydroxy-3,5-dibromo-4-methoxy-2,4-cyclohexadiene-1β-acetonitrile
IUPAC Name	2-[(1S,6R)-3,5-Dibromo-1,6-dihydroxy-4-methoxycyclohexa-2,4-dien-1-yl]acetonitrile
Molecular Weight	338.98
Canonical SMILES	COC1=C(C(C(C=C1Br)(CC#N)O)O)Br
InChI	InChI=1S/C9H9Br2NO3/c1-15-7-5(10)4-9(14,2-3-12)8(13)6(7)11/h4,8,13-14H,2H2,1H3/t8-,9-/m0/s1
InChI Key	BGYNLOSBKBOJJD-IUCAKERBSA-N
Purity	95%+
Complexity	382
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Exact Mass	338.89287
Heavy Atom Count	15
Isomeric SMILES	COC1=C([C@@H]([C@@](C=C1Br)(CC#N)O)O)Br
Monoisotopic Mass	336.89492
Physical State	Powder
Storage Conditions	Powder: -20°C for 3 years In solvent: -80°C for 2 years
Topological Polar Surface Area	73.5 Ų