26-(2'-Aminoethylthio)tetrahydroteleocidin A-2

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Basic information

CAS: 117490-45-6
Standard SMILES: CCC(C)(CCCC(C)(C)SCCN)c1ccc2c3c(c[nH]c13)CC(CO)NC(=O)C(C(C)C)N2C
InChIKey: JGKQSLZAYVNMOM-UHFFFAOYSA-N
Molecular formula: C29H48N4O2S
Average molar mass: 516.8 g/mol
Monoisotopic mass: 516.34979796

Overview

used in radioimmunoassay for teleocidins; structure given in first source

Names & identifiers

Preferred name: 26-(2'-Aminoethylthio)tetrahydroteleocidin A-2
IUPAC: 5-[7-(2-aminoethylsulfanyl)-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: 26-(2'-aminoethylthio)tetrahydroteleocidin A-2
Molecular formula: C29H48N4O2S
Molecular weight: 516.78

Names & synonyms

26-Att-A2117490-45-626-(2'-Aminoethylthio)tetrahydroteleocidin A-2RefChem:89932DTXSID209224323H-Pyrrolo(4,3,2-gh)-1,4-benzodiazonin-3-one, 9-(5-((2-aminoethyl)thio)-1-ethyl-1,5-dimethylhexyl)-1,2,4,5,6,8-hexahydro-4-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-, (2S-(2R*,5R*,9(S*)))-9-{7-[(2-Aminoethyl)sulfanyl]-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-ol3H-Pyrrolo[4,3,2-gh]-1,4-benzodiazonin-3-one, 9-[5-[(2-aminoethyl)thio]-1-ethyl-1,5-dimethylhexyl]-1,2,4,5,6,8-hexahydro-4-(hydroxymethyl)-1-methyl-2-(1-methylethyl)-, [2S-[2R*,5R*,9(S*)]]- (9CI)

Database identifiers

CAS: 117490-45-6
PubChem CID: 164040
DTXSID: DTXSID20922432

Properties

Computed structural properties

XLogP: 5.6
Topological polar surface area: 120 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 5
Rotatable bonds: 11
Heavy atoms: 36
Formal charge: 0
Complexity: 719

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Compound notes

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