123304-10-9 (微囊藻毒素LY,Microcystin LY,Microcystin LY (9CI))

CAS号:
123304-10-9
中文名称:
微囊藻毒素LY,Microcystin LY
英文名称:
Microcystin LY (9CI)
分子式:
C52H71N7O13
分子量:
1002.15925431252

微囊藻毒素LY,Microcystin LY(123304-10-9)名称与标识符

名称

中文别名:
微囊藻毒素LY;Micro微囊藻毒素LY,Microcystin LY;Micro微囊藻毒素LY,Microcystin LY 微囊藻毒素LY,Microcystin LY ,MC-LY,藻毒素,LY;微囊藻毒素LY,Microcystin LY;微囊藻毒素-LY;
英文别名:
Microcystin LY (9CI);MicrocystinLY;Microcystin-LY solution;15-(4-hydroxybenzyl)-18-[(1Z,3E)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid;Microcystin-LW solution;NS00000582;123304-10-9;15-[(4-hydroxyphenyl)methyl]-18-[(1Z,3E)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid;Microcystin LY;MCLY;Microcystin LA, 5-L-tyrosine-;CS-0693713;DTXSID60891476;MC-LY;HY-N11682;Microcystin-LY;DA-55468;15-[(4-hydroxyphenyl)methyl]-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid;15-((4-hydroxyphenyl)methyl)-18-(6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl)-1,5,12,19-tetramethyl-2-methylidene-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid;5-L-tyrosine-Microcystin LA;DTXCID401030583;

标识符

InChIKey:
SIGQAYSWORHPPH-GFXLLRAPSA-N
Inchi:
1S/C52H71N7O13/c1-28(2)24-40-50(67)58-44(52(70)71)32(6)46(63)56-41(26-36-17-19-37(60)20-18-36)49(66)54-38(21-16-29(3)25-30(4)42(72-10)27-35-14-12-11-13-15-35)31(5)45(62)55-39(51(68)69)22-23-43(61)59(9)34(8)48(65)53-33(7)47(64)57-40/h11-21,25,28,30-33,38-42,44,60H,8,22-24,26-27H2,1-7,9-10H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b21-16-,29-25+
SMILES:
O(C)C(CC1C=CC=CC=1)C(C)/C=C(\C)/C=C\C1C(C)C(NC(C(=O)O)CCC(N(C)C(=C)C(NC(C)C(NC(C(NC(C(=O)O)C(C)C(NC(C(N1)=O)CC1C=CC(=CC=1)O)=O)=O)CC(C)C)=O)=O)=O)=O

微囊藻毒素LY,Microcystin LY(123304-10-9)物化性质

实验特性

  • LogP : 4.10640
  • PSA : 319.91000
  • 折射率 : 1.597
  • 沸点 : 1310.2°Cat760mmHg
  • 闪点 : 11 °C
  • 密度 : 1.28

计算特性

  • 精确分子量 : 1001.510985
  • 氢键供体数量 : 9
  • 氢键受体数量 : 13
  • 可旋转化学键数量 : 13
  • 同位素质量 : 1001.510985
  • 重原子数量 : 72
  • 复杂度 : 1990
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 不确定原子立构中心数量 : 10
  • 确定化学键立构中心数量 : 2
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : 4.7
  • 拓扑分子极性表面积 : 299

微囊藻毒素LY,Microcystin LY(123304-10-9)安全信息

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