Lyngbyatoxin A, tetrahydro-

HCID 198530

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Basic information

CAS: 70537-09-6
Standard SMILES: CCC(C)(CCCC(C)C)c1ccc2c3c(c[nH]c13)CC(CO)NC(=O)C(C(C)C)N2C
InChIKey: MVWHOFFXLAVWJV-UHFFFAOYSA-N
Molecular formula: C27H43N3O2
Average molar mass: 441.6 g/mol
Monoisotopic mass: 441.33552762

Names & identifiers

Preferred name: Lyngbyatoxin A, tetrahydro-
IUPAC: 5-(3,7-dimethyloctan-3-yl)-13-(hydroxymethyl)-9-methyl-10-propan-2-yl-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
English name: TETRAHYDROLYNGBYATOXINA
Molecular formula: C27H43N3O2
Molecular weight: 441.65

Names & synonyms

Tetrahydrolyngbyatoxin ALyngbyatoxin A, tetrahydro-70537-09-6RefChem:351443DTXSID609907369-(3,7-Dimethyloctan-3-yl)-5-(hydroxymethyl)-1-methyl-2-(propan-2-yl)-2,5,6,8-tetrahydro-1H-[1,4]diazonino[7,6,5-cd]indol-3-olTETRAHYDROLYNGBYATOXINA9-(1-Ethyl-1,5-dimethylhexyl)-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-isopropyl-3H-pyrrolo[4,3,2-gh]-1,4-benzodiazonin-3-one3H-Pyrrolo[4,3,2-gh]-1,4-benzodiazonin-3-one, 9-(1-ethyl-1,5-dimethylhexyl)-1,2,4,5,6,8-hexahydro-5-(hydroxymethyl)-1-methyl-2-(1-methylethyl)- (9CI)

Database identifiers

CAS: 70537-09-6
PubChem CID: 198530
DTXSID: DTXSID60990736
Nikkaji: J147.590H

Properties

Computed structural properties

XLogP: 6.9
Topological polar surface area: 68.4 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 3
Rotatable bonds: 8
Heavy atoms: 32
Formal charge: 0
Complexity: 624

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