Homoaerothionin (AN)
Basic information
- CAS
34232-66-1- Standard SMILES
COC1=C(Br)C(O)C2(C=C1Br)CC(C(=O)NCCCCCNC(=O)C1=NOC3(C=C(Br)C(OC)=C(Br)C3O)C1)=NO2- InChIKey
UXPNMQCEVMBCIR-UHFFFAOYSA-N- Molecular formula
- C25H28Br4N4O8
- Average molar mass
- 832.1 g/mol
- Monoisotopic mass
- 827.86406
Overview
Homoaerothionin (AN) has been reported in Sonchus micranthus with data available.
Names & identifiers
- Preferred name
- Homoaerothionin (AN)
- IUPAC
- 7,9-dibromo-N-[5-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]pentyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
Names & synonyms
HOMOAEROTHIONIN (AN)7,9-dibromo-N-[5-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]pentyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamideNSC288041DTXSID90955777N,N'-(Pentane-1,5-diyl)bis(7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide)
Database identifiers
- CAS
34232-66-1- PubChem CID
- 324100
- DTXSID
DTXSID90955777
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 160 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 10
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 1,200
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Compound notes
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