Iturin A2
HIT212523018
sdf文件结构编辑类似物检索
HIT ID: HIT212523018
Cas No: 83785-07-3
分子式: C48H74N12O14
分子量: 1043.19
常用名: Iturin A2
氢键受体数 (HBA): 14
氢键供体数 (HBD): 13
LogP: -4.612
IUPAC: 3-[3,13,19-tris(carbamoylmethyl)-6-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-1,4,7,11,14,17,20,23-octaoxo-9-undecyl-hexacosahydro-1H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanamide
IUPAC: 3-[3,13,19-tris(carbamoylmethyl)-6-(hydroxymethyl)-16-[(4-hydroxyphenyl)methyl]-1,4,7,11,14,17,20,23-octaoxo-9-undecyl-hexacosahydro-1H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22-octaazacyclopentacosan-22-yl]propanamide
SMILES: CCCCCCCCCCCC1CC(=O)NC(CC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)N2CCCC2C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)N1
SMILES: CCCCCCCCCCCC1CC(=O)NC(CC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)N2CCCC2C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)N1
InChI key: HNAPWDKFUSLFFE-UHFFFAOYSA-N
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