Name: Compound N016-0014
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT211512860
Cas No:-
常用名:Compound N016-0014
IUPAC:benzyl 6-{[(6aR,6bS,8aS,11S,14bS)-11-[(benzyloxy)carbonyl]-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-[(benzyloxy)carbonyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3,4-dihydroxyoxane-2-carboxylate
IUPAC:benzyl 6-{[(6aR,6bS,8aS,11S,14bS)-11-[(benzyloxy)carbonyl]-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-[(benzyloxy)carbonyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3,4-dihydroxyoxane-2-carboxylate
InChI key:PLFXIIUVMCJPBZ-CQIUSZNYSA-N

分子式:C63H80O16
分子量:1093.317
氢键供体数 (HBD):5
氢键受体数 (HBA):20
LogP:8.8555
SMILES:CC1(C)C(CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(=O)OCc1ccccc1)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 |t:18,@@:1|
SMILES:CC1(C)C(CC[C@@]2(C)C1CC[C@]1(C)C2C(=O)C=C2C3C[C@](C)(CC[C@]3(C)CC[C@@]12C)C(=O)OCc1ccccc1)OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 |t:18,@@:1|

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