GNA002
HIT212671280
sdf文件结构编辑类似物检索
HIT ID: HIT212671280
Cas No: 1385035-79-9
分子式: C42H55NO8
分子量: 701.901
常用名: GNA002
氢键受体数 (HBA): 8
氢键供体数 (HBD): 3
LogP: 7.9567475
IUPAC: (2Z)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0^{2,11}.0^{2,15}.0^{4,9}]octadeca-4(9),5,7,11-tetraen-15-yl]-N-(2-ethoxyethyl)-2-methylbut-2-enamide
IUPAC: (2Z)-4-[(1S,2S,13S,15R)-7-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-6,8-dihydroxy-17,17-dimethyl-5-(3-methylbut-2-en-1-yl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.0^{2,11}.0^{2,15}.0^{4,9}]octadeca-4(9),5,7,11-tetraen-15-yl]-N-(2-ethoxyethyl)-2-methylbut-2-enamide
SMILES: [H][C@@]12[#6][C@@]3([H])[#6]=[#6]4-[#6](=O)-c5c(-[#8])c(-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c5-[#8][C@@]14[C@@]([#6]\[#6]=[#6](\[#6])-[#6](=O)-[#7]-[#6]-[#6]-[#8]-[#6]-[#6])([#8]C2([#6])[#6])[#6]3=O |t:5,TLB:35:34:1.2:5.6,47:34:1.2:5.6,32:33:47.48:51.2.3,5:3:47.48:33,THB:6:33:47.48:51.2.3|
SMILES: [H][C@@]12[#6][C@@]3([H])[#6]=[#6]4-[#6](=O)-c5c(-[#8])c(-[#6]\[#6]=[#6](/[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])c(-[#8])c(-[#6]\[#6]=[#6](\[#6])-[#6])c5-[#8][C@@]14[C@@]([#6]\[#6]=[#6](\[#6])-[#6](=O)-[#7]-[#6]-[#6]-[#8]-[#6]-[#6])([#8]C2([#6])[#6])[#6]3=O |t:5,TLB:35:34:1.2:5.6,47:34:1.2:5.6,32:33:47.48:51.2.3,5:3:47.48:33,THB:6:33:47.48:51.2.3|
InChI key: HJJVIXXMFVHPER-QDCPMVOQSA-N
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