Myrotoxin B
HIT214319955
sdf文件结构编辑类似物检索
HIT ID: HIT214319955
Cas No: 99486-49-4
分子式: C29H34O11
分子量: 558.58
常用名: Myrotoxin B
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: (1R,3S,7R,9S,12R,14R,15S,17R,23E,28S)-28-hydroxy-10,16-dimethyl-4,19-dioxo-2,5,13,18,25-pentaoxaspiro[hexacyclo[22.3.1.1^{14,17}.0^{1,3}.0^{7,12}.0^{7,16}]nonacosane-15,2'-oxirane]-10,20,23-trien-9-yl acetate
IUPAC: (1R,3S,7R,9S,12R,14R,15S,17R,23E,28S)-28-hydroxy-10,16-dimethyl-4,19-dioxo-2,5,13,18,25-pentaoxaspiro[hexacyclo[22.3.1.1^{14,17}.0^{1,3}.0^{7,12}.0^{7,16}]nonacosane-15,2'-oxirane]-10,20,23-trien-9-yl acetate
SMILES: [H][C@]12O[C@@]11CCO\C(=C\C\C=C/C(=O)O[C@]3([H])C[C@@]4([H])O[C@]5([H])C=C(C)[C@H](C[C@]5(COC2=O)C3(C)[C@]42CO2)OC(C)=O)[C@@H]1O |c:11,t:8,24,THB:36:35:17.15:28.21.20,37:35:17.15:28.21.20|
SMILES: [H][C@]12O[C@@]11CCO\C(=C\C\C=C/C(=O)O[C@]3([H])C[C@@]4([H])O[C@]5([H])C=C(C)[C@H](C[C@]5(COC2=O)C3(C)[C@]42CO2)OC(C)=O)[C@@H]1O |c:11,t:8,24,THB:36:35:17.15:28.21.20,37:35:17.15:28.21.20|
InChI key: BDPRKFBFVAVFJK-BNNINPMLSA-N
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