Name: Deschlorothricin
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212524469
Cas No:72656-14-5
常用名:Deschlorothricin
IUPAC:(1R,3S,6S,7E,13S,16R,17R,21S,22S)-28-hydroxy-17-{[(2R,4R,5S,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-(2-methoxy-6-methylbenzoyloxy)-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.0^{1,6}.0^{13,22}.0^{16,21}]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid
IUPAC:(1R,3S,6S,7E,13S,16R,17R,21S,22S)-28-hydroxy-17-{[(2R,4R,5S,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-(2-methoxy-6-methylbenzoyloxy)-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-3,22-dimethyl-23,26-dioxo-24,27-dioxapentacyclo[23.2.1.0^{1,6}.0^{13,22}.0^{16,21}]octacosa-4,7,14,25(28)-tetraene-4-carboxylic acid
InChI key:LYENYJFQVIXEAI-YCMGMCOFSA-N

分子式:C50H64O16
分子量:921.046
氢键供体数 (HBD):4
氢键受体数 (HBA):13
LogP:7.149
SMILES:[H][C@@]12CCCC\C=C\[C@@]3([H])C=C([C@@H](C)C[C@@]33OC(=O)C(OC(=O)[C@]1(C)[C@@]1([H])CCC[C@@H](O[C@H]4C[C@@H](O)[C@H](O[C@H]5C[C@@H](OC(=O)c6c(C)cccc6OC)[C@H](O)[C@@H](C)O5)[C@@H](C)O4)[C@]1([H])C=C2)=C3O)C(O)=O |c:10,69,71,t:6|
SMILES:[H][C@@]12CCCC\C=C\[C@@]3([H])C=C([C@@H](C)C[C@@]33OC(=O)C(OC(=O)[C@]1(C)[C@@]1([H])CCC[C@@H](O[C@H]4C[C@@H](O)[C@H](O[C@H]5C[C@@H](OC(=O)c6c(C)cccc6OC)[C@H](O)[C@@H](C)O5)[C@@H](C)O4)[C@]1([H])C=C2)=C3O)C(O)=O |c:10,69,71,t:6|

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