Compound N016-0008
HIT211512859
sdf文件结构编辑类似物检索
HIT ID: HIT211512859
Cas No: -
分子式: C54H86O16
分子量: 991.266
常用名: Compound N016-0008
氢键受体数 (HBA): 20
氢键供体数 (HBD): 5
LogP: 8.4298
IUPAC: butyl 6-{[(6aR,6bS,8aS,11S,14bS)-11-(butoxycarbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[6-(butoxycarbonyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylate
IUPAC: butyl 6-{[(6aR,6bS,8aS,11S,14bS)-11-(butoxycarbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-5-{[6-(butoxycarbonyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxyoxane-2-carboxylate
SMILES: CCCCOC(=O)C1OC(OC2C(O)C(O)C(OC2OC2CC[C@@]3(C)C(CC[C@]4(C)C3C(=O)C=C3C5C[C@](C)(CC[C@]5(C)CC[C@@]43C)C(=O)OCCCC)C2(C)C)C(=O)OCCCC)C(O)C(O)C1O |t:35,@:54|
SMILES: CCCCOC(=O)C1OC(OC2C(O)C(O)C(OC2OC2CC[C@@]3(C)C(CC[C@]4(C)C3C(=O)C=C3C5C[C@](C)(CC[C@]5(C)CC[C@@]43C)C(=O)OCCCC)C2(C)C)C(=O)OCCCC)C(O)C(O)C1O |t:35,@:54|
InChI key: OEHZWWRJBNGPNB-KEICPYMMSA-N
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