12.13-Dibromopseurotin

(5S,8S,9R)-8-benzoyl-2-[(1S,2R,3S,4S)-3,4-dibromo-1,2-dihydroxyhexyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione

Also Known As: 12.13-Dibromopseurotin|12,13-DIBROMOPSEUROTIN A|KST-1A7134|(5s,8s,9r)-8-benzoyl-2-[(1s,2r,3s,4s)-3,4-dibromo-1,2-dihydroxyhexyl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione|1-Oxa-7-azaspiro(4.4)non-2-ene-4,6-dione, 8-benzoyl-2-(3,4-dibromo-1,2-dihydroxyhexyl)-9-hydroxy-8-methoxy-3-methyl-, (5S-(2(1R*,2S*,3R*,4R*),5alpha,8beta,9beta))-|(1R,2S,5S)-2-benzoyl-8-[(1S,2R,3S,4S)-3,4-dibromo-1,2-dihydroxyhexyl]-1-hydroxy-2-methoxy-7-methyl-9-oxa-3-azaspiro[4.4]non-7-ene-4,6-dione|(5R,8S,9R)-8-Benzoyl-2-[(1S,2R,3S,4S)-3,4-dibromo-1,2-dihydroxyhexyl]-6,9-dihydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]nona-2,6-dien-4-one|1-Oxa-7-azaspiro[4.4]non-2-ene-4,6-dione, 8-benzoyl-2-(3,4-dibromo-1,2-dihydroxyhexyl)-9-hydroxy-8-methoxy-3-methyl-, [5S-[2(1R*,2S*,3R*,4R*),5.alpha.,8.beta.,9.beta.]]-|8-Benzoyl-2-(3,4-dibromo-1,2-dihydroxyhexyl)-6,9-dihydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]nona-2,6-dien-4-one

Molecular Formula	C22H25Br2NO8
Molecular Weight	588.9947 g/mol
LogP	1.8
Topological Polar Surface Area	142.0 Ų
Hydrogen Bond Donors	4
Hydrogen Bond Acceptors	8
Rotatable Bonds	8
Exact Mass	588.9947
Monoisotopic Mass	588.9947
Heavy Atoms	33
Complexity	844.0

Chemical Identifiers

CAS Number	65086-97-7
SMILES	CC[C@@H]([C@H]([C@@H]([C@@H](C1=C(C(=O)[C@@]2(O1)[C@H]([C@@](NC2=O)(C(=O)C3=CC=CC=C3)OC)O)C)O)O)Br)Br
InChIKey	LDAAGGJQWQILET-AMOXFCCISA-N