Name: Compound N040-0002
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT211512918
Cas No:
常用名:Compound N040-0002
IUPAC:3-(acetyloxy)-5-hydroxy-2-{[(9S,12S)-14-hydroxy-15-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxy}oxan-4-yl acetate
IUPAC:3-(acetyloxy)-5-hydroxy-2-{[(9S,12S)-14-hydroxy-15-[(5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(3,4,5-trihydroxyoxan-2-yl)oxy]pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-6-yl]oxy}oxan-4-yl acetate
InChI key:TZHGYWCJIXHMJK-AYKISLMPSA-N

分子式:C44H70O15
分子量:839.029
氢键供体数 (HBD):6
氢键受体数 (HBA):15
LogP:0.92
SMILES:CC(=O)OC1C(O)COC(OC2CCC34CC33CCC5(C)C(C(O)C[C@@]5(C)C3C[C@H](OC3OCC(O)C(O)C3O)C4C2(C)C)C2(C)CC[C@H](O2)C(C)(C)O)C1OC(C)=O |@:41|
SMILES:CC(=O)OC1C(O)COC(OC2CCC34CC33CCC5(C)C(C(O)C[C@@]5(C)C3C[C@H](OC3OCC(O)C(O)C3O)C4C2(C)C)C2(C)CC[C@H](O2)C(C)(C)O)C1OC(C)=O |@:41|

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