aerothionin
AlkaPlorer ID: AK013915
Synonym: '(+)-aerothionin', 'Aerothionin', '(+)-Aerothionin', "(5S,10R,5'S,10'R)-N,N'-butane-1,4-diylbis(7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro4.5deca-2,6,8-triene-3-carboxamide)"
IUPAC Name: (5S,6S)-7,9-dibromo-N-[4-[[(5S,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]butyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
Structure
SMILES: COC1=C(Br)[C@@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCCNC(=O)C1=NO[C@]3(C=C(Br)C(OC)=C(Br)[C@H]3O)C1)=NO2
InChI: InChI=1S/C24H26Br4N4O8/c1-37-17-11(25)7-23(19(33)15(17)27)9-13(31-39-23)21(35)29-5-3-4-6-30-22(36)14-10-24(40-32-14)8-12(26)18(38-2)16(28)20(24)34/h7-8,19-20,33-34H,3-6,9-10H2,1-2H3,(H,29,35)(H,30,36)/t19-,20-,23-,24-/m1/s1
InChIKey: BJWQSQOWGBUSFC-FAYOUJPWSA-N
Source
Properties Information
Molecule Weight: 818.1080000000003
TPSA？: 160.29999999999998
MolLogP？: 2.841600000000001
Number of H-Donors: 4
Number of H-Acceptors: 10
RingCount: 4
Activities Information
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