Name: Compound N016-0062
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT211512875
Cas No:-
常用名:Compound N016-0062
IUPAC:methyl 2-{[(2S,4aS,6aS,6bR,12aS)-10-({4,5-dihydroxy-6-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-3-({3,4,5-trihydroxy-6-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]oxan-2-yl}oxy)oxan-2-yl}oxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-2-yl]formamido}-3-methylbutanoate
IUPAC:methyl 2-{[(2S,4aS,6aS,6bR,12aS)-10-({4,5-dihydroxy-6-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]-3-({3,4,5-trihydroxy-6-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]oxan-2-yl}oxy)oxan-2-yl}oxy)-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicen-2-yl]formamido}-3-methylbutanoate
InChI key:QQANTDQGINANND-PIJGRRFWSA-N

分子式:C60H95N3O19
分子量:1162.422
氢键供体数 (HBD):8
氢键受体数 (HBA):26
LogP:5.3556
SMILES:COC(=O)C(NC(=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)NC(C(C)C)C(=O)OC)C2(C)C)C(=O)NC(C(C)C)C(=O)OC)C(O)C(O)C1O)C(C)C |t:36,@:59|
SMILES:COC(=O)C(NC(=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)NC(C(C)C)C(=O)OC)C2(C)C)C(=O)NC(C(C)C)C(=O)OC)C(O)C(O)C1O)C(C)C |t:36,@:59|

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