Name: Larotaxel dihydrate
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212711397
Cas No:192573-38-9
常用名:Larotaxel dihydrate
别名:RPR-109881A, RPR109881A, RPR 109881A
IUPAC:(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-bis(acetyloxy)-16-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.0^{3,11}.0^{4,7}.0^{9,11}]octadec-14-en-2-yl benzoate dihydrate
IUPAC:(1S,2S,3R,4S,7R,9S,11R,13R,16S)-4,13-bis(acetyloxy)-16-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1-hydroxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.0^{3,11}.0^{4,7}.0^{9,11}]octadec-14-en-2-yl benzoate dihydrate
InChI key:SEFGUGYLLVNFIJ-QDRLFVHASA-N

分子式:C45H57NO16
分子量:867.942
氢键供体数 (HBD):3
氢键受体数 (HBA):9
LogP:4.040246
SMILES:O.O.CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@H]3[C@]4(C[C@H]4C[C@H]4OC[C@@]34OC(C)=O)C1=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1 |c:5|
SMILES:O.O.CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@H]3[C@]4(C[C@H]4C[C@H]4OC[C@@]34OC(C)=O)C1=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1 |c:5|

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