Name: Holothurin A
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT214319542
Cas No:38-26-6
常用名:Holothurin A
IUPAC:[(3R,4R,5R,6S)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-{[(1S,2S,5R,6S,9S,10S,13S,16S,18R)-6-[(2S)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-16-yl]oxy}-4-hydroxyoxan-3-yl]oxidanesulfonic acid sodium
IUPAC:[(3R,4R,5R,6S)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4S,5R,6R)-4-{[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-{[(1S,2S,5R,6S,9S,10S,13S,16S,18R)-6-[(2S)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-8-oxo-7-oxapentacyclo[10.8.0.0^{2,9}.0^{5,9}.0^{13,18}]icos-11-en-16-yl]oxy}-4-hydroxyoxan-3-yl]oxidanesulfonic acid sodium
InChI key:FJCHIEZSNQGYMV-VOFJYVFSSA-N

分子式:C54H86NaO27S
分子量:1222.3
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[Na].[H][C@]1(CCC(C)(C)O1)[C@]1(C)OC(=O)[C@]23[C@@H](O)C=C4[C@@]([H])(CC[C@@]5([H])C(C)(C)[C@H](CC[C@]45C)O[C@@H]4OC[C@@H](OS(O)(=O)=O)[C@H](O)[C@H]4O[C@@H]4O[C@H](C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]6O)[C@H]5O)[C@H](O)[C@H]4O)[C@]2(C)CC[C@]13O |c:17|jcExt:v:0:0
SMILES:[Na].[H][C@]1(CCC(C)(C)O1)[C@]1(C)OC(=O)[C@]23[C@@H](O)C=C4[C@@]([H])(CC[C@@]5([H])C(C)(C)[C@H](CC[C@]45C)O[C@@H]4OC[C@@H](OS(O)(=O)=O)[C@H](O)[C@H]4O[C@@H]4O[C@H](C)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](OC)[C@H]6O)[C@H]5O)[C@H](O)[C@H]4O)[C@]2(C)CC[C@]13O |c:17|jcExt:v:0:0

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