Basic information
- CAS
150417-67-7- Standard SMILES
COC1=C(Br)[C@H](O)C2(C=C1Br)CC(C(=O)NC/C=C/c1cnc(N)[nH]1)=NO2- InChIKey
RPBHRSIJJYCYKG-PDUXPGBHSA-N- Molecular formula
- C16H17Br2N5O4
- Average molar mass
- 503.1 g/mol
- Monoisotopic mass
- 500.96473
Overview
Aplysinamisine I has been reported in Aplysina cavernicola and Callyspongia tenerrima with data available.
Names & identifiers
- Preferred name
- (6R)-N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
- IUPAC
- (6R)-N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
- English name
- aplysinamisine I
- Molecular formula
- C16H17Br2N5O4
- Molecular weight
- 503.14
Names & synonyms
(6R)-N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamideaplysinamisine I1-Oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide, N-[(2Z)-3-(2-amino-1H-imidazol-5-yl)-2-propen-1-yl]-7,9-dibromo-10-hydroxy-8-methoxy-, (5S,10R)-
Database identifiers
- CAS
150417-67-7- PubChem CID
- 6444286
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 135 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 738
Physicochemical properties
- Density
- 1.955 · 1.955±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 10.435 · 10.435±0.70(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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