Name: Platycodin D3
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT213840120
Cas No:67884-03-1
常用名:Platycodin D3
别名:桔梗皂苷D3, 桔梗皂苷 D3
IUPAC:3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-methyloxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl 5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
IUPAC:3-({5-[(4-{[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl)oxy]-3,4-dihydroxy-6-methyloxan-2-yl}oxy)-4,5-dihydroxyoxan-2-yl 5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
InChI key:XHKCYIRZWRRXNG-UHFFFAOYSA-N

分子式:C63H102O33
分子量:1387.476
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)C(CO)(CO)C5CCC4(C)C2(C)CC3O)C(O)C(O)C1OC1OCC(O)C(OC2OCC(O)(CO)C2O)C1O |t:26|
SMILES:CC1OC(OC2C(O)C(O)COC2OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(O)C(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)C(CO)(CO)C5CCC4(C)C2(C)CC3O)C(O)C(O)C1OC1OCC(O)C(OC2OCC(O)(CO)C2O)C1O |t:26|

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