Moreollic acid
HIT214312826
sdf文件结构编辑类似物检索
HIT ID: HIT214312826
Cas No: 173792-68-2
分子式: C34H40O9
分子量: 592.685
常用名: Moreollic acid
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: (2Z)-4-[(1S,2S,15R,16S,17S,19R)-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0^{2,15}.0^{2,19}.0^{4,13}.0^{6,11}]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoic acid
IUPAC: (2Z)-4-[(1S,2S,15R,16S,17S,19R)-12-hydroxy-16-methoxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0^{2,15}.0^{2,19}.0^{4,13}.0^{6,11}]docosa-4(13),5,9,11-tetraen-19-yl]-2-methylbut-2-enoic acid
SMILES: [#6]-[#8]-[#6@H]-1-[#6@@H]-2-[#6]-[#6@H]3C([#6])([#6])[#8][C@@]([#6]\[#6]=[#6](\[#6])-[#6](-[#8])=O)([#6]-2=O)[C@]32[#8]-c3c(-[#6]\[#6]=[#6](\[#6])-[#6])c4-[#8]C([#6])([#6])[#6]=[#6]-c4c(-[#8])c3-[#6](=O)-[#6@H]-12 |c:36,TLB:6:5:2.42:10.18,21:20:6.9:4.3.18,THB:2:3:20:6.9,42:20:6.9:4.3.18|
SMILES: [#6]-[#8]-[#6@H]-1-[#6@@H]-2-[#6]-[#6@H]3C([#6])([#6])[#8][C@@]([#6]\[#6]=[#6](\[#6])-[#6](-[#8])=O)([#6]-2=O)[C@]32[#8]-c3c(-[#6]\[#6]=[#6](\[#6])-[#6])c4-[#8]C([#6])([#6])[#6]=[#6]-c4c(-[#8])c3-[#6](=O)-[#6@H]-12 |c:36,TLB:6:5:2.42:10.18,21:20:6.9:4.3.18,THB:2:3:20:6.9,42:20:6.9:4.3.18|
InChI key: YWPUDSYPVZVGNW-RUEIIJHESA-N
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TargetMol
SC
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