Name: Compound N016-0018
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT211512861
Cas No:-
常用名:Compound N016-0018
IUPAC:ethyl 2-{[(2S,4aS,6aS,6bR,12aS)-10-{[4,5-bis(acetyloxy)-6-{[1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}-3-{[3,4,5-tris(acetyloxy)-6-{[1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-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-(1H-indol-3-yl)propanoate
IUPAC:ethyl 2-{[(2S,4aS,6aS,6bR,12aS)-10-{[4,5-bis(acetyloxy)-6-{[1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl}-3-{[3,4,5-tris(acetyloxy)-6-{[1-ethoxy-3-(1H-indol-3-yl)-1-oxopropan-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-(1H-indol-3-yl)propanoate
InChI key:BBELBBMAOHCYGR-XBUBHNLHSA-N

分子式:C91H114N6O24
分子量:1675.931
氢键供体数 (HBD):6
氢键受体数 (HBA):36
LogP:10.1639
SMILES:CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1OC(OC2CC[C@@]3(C)C(CC[C@]4(C)C3C(=O)C=C3C5C[C@](C)(CC[C@]5(C)CC[C@@]43C)C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)OCC)C2(C)C)C(OC2OC(C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)OCC)C(OC(C)=O)C1OC(C)=O |t:39,@@:69|
SMILES:CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1OC(OC2CC[C@@]3(C)C(CC[C@]4(C)C3C(=O)C=C3C5C[C@](C)(CC[C@]5(C)CC[C@@]43C)C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)OCC)C2(C)C)C(OC2OC(C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)OCC)C(OC(C)=O)C1OC(C)=O |t:39,@@:69|

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