Basic information
- CAS
51177-07-2- Standard SMILES
COc1ccc2c3c([nH]c2c1)[C@H](CC(C)(C)O)N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3O- InChIKey
PIWNJAZCHHBADQ-MECALSEWSA-N- Molecular formula
- C22H27N3O6
- Average molar mass
- 429.5 g/mol
- Monoisotopic mass
- 429.18998559
Overview
TR-2 is a member of beta-carbolines.
Names & identifiers
- Preferred name
- Verruculogen TR 2
- IUPAC
- (1R,2S,12S,15S)-1,2-dihydroxy-12-(2-hydroxy-2-methylpropyl)-7-methoxy-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
- English name
- TR-2 mycotoxin
- Molecular formula
- C22H27N3O6
- Molecular weight
- 429.47
Names & synonyms
TR-2 Mycotoxin51177-07-2TR-2 TOXINRTC582PPE3NSC-353637DTXSID901017899(1R,2S,12S,15S)-1,2-dihydroxy-12-(2-hydroxy-2-methylpropyl)-7-methoxy-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione(1R,2S,12S,15S)-1,2-dihydroxy-12-(2-hydroxy-2-methylpropyl)-7-methoxy-10,13,19-triazapentacyclo(11.7.0.03,11.04,9.015,19)icosa-3(11),4(9),5,7-tetraene-14,20-dioneVerruculogen TR 2RefChem:933996DTXCID901476081TR 2 toxin
Show more names
TR-2TOXIN5H,14H-Pyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14-dione, 1,2,3,5a,6,11,12,14a-octahydro-5a,6-dihydroxy-12-(2-hydroxy-2-methylpropyl)-9-methoxy-, (5aR,6S,12S,14aS)-
TR 2Tr-2NSC 353637UNII-RTC582PPE3SCHEMBL29351654CHEBI:222639NSC3536375H,14H-Pyrrolo(1'',2'':4',5')pyrazino(1',2':1,6)pyrido(3,4-b)indole-5,14-dione, 1,2,3,5a,6,11,12,14a-octahydro-5a,6-dihydroxy-12-(2-hydroxy-2-methylpropyl)-9-methoxy-, (5aR-(5a-alpha,6a-alpha,12-beta,14a-alpha))-
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 776
Physicochemical properties
- FDA UNII
- 582 PPE3 · RTC582PPE3
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…