5,16,21,32-Tetrabromo-4,20,29-trihydroxy-2,18-dioxa-10,27-diazapentacyclo(28.2.2.2(14,17).1(3,7).1(19,23))octatriaconta-3,5,7(38),14,16,19,21,23(35),30,32,33,36-dodecaene-11,12,25,26-tetrone 12,25-dioxime
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Basic information
- CAS
127687-08-5- Standard SMILES
O=C1NCCc2cc(Br)c(O)c(c2)Oc2ccc(cc2Br)[C@H](O)CNC(=O)/C(=N/O)Cc2cc(Br)c(O)c(c2)Oc2ccc(cc2Br)C/C1=N/O- InChIKey
YBDUMXZBKBTNGS-JWAODPOQSA-N- Molecular formula
- C34H28Br4N4O9
- Average molar mass
- 956.2 g/mol
- Monoisotopic mass
- 951.85898
Names & identifiers
- Preferred name
- 5,16,21,32-Tetrabromo-4,20,29-trihydroxy-2,18-dioxa-10,27-diazapentacyclo(28.2.2.2(14,17).1(3,7).1(19,23))octatriaconta-3,5,7(38),14,16,19,21,23(35),30,32,33,36-dodecaene-11,12,25,26-tetrone 12,25-dioxime
- IUPAC
- (12Z,25E,29S)-5,16,21,32-tetrabromo-4,20,29-trihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione
- English name
- bastadin 10
- Molecular formula
- C34H28Br4N4O9
- Molecular weight
- 956.23
Names & synonyms
5,16,21,32-Tetrabromo-4,20,29-trihydroxy-2,18-dioxa-10,27-diazapentacyclo(28.2.2.2(14,17).1(3,7).1(19,23))octatriaconta-3,5,7(38),14,16,19,21,23(35),30,32,33,36-dodecaene-11,12,25,26-tetrone 12,25-dioxime2,18-Dioxa-10,27-diazapentacyclo(28.2.2.2(14,17).1(3,7).1(19,23))octatriaconta-3,5,7(38),14,16,19,21,23(35),30,32,33,36-dodecaene-11,12,25,26-tetrone, 5,16,21,32-tetrabromo-4,20,29-trihydroxy-, 12,25-dioximebastadin 10
Database identifiers
- CAS
127687-08-5- PubChem CID
- 9589366
- ChEMBL
CHEMBL504851
Properties
Computed structural propertiesFilling in
- XLogP
- 7.7
- Topological polar surface area
- 203 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 0
- Heavy atoms
- 51
- Formal charge
- 0
- Complexity
- 1,250
Physicochemical properties
- Density
- 1.91 · 1.91
Related reactions
0 records
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Compound notes
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