Name: Compound N016-0004
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT211512858
Cas No:
常用名:Compound N016-0004
IUPAC:1,5-dibutyl 2-{[(2S,4aS,6aS,6bR,12aS)-10-({6-[(1,5-dibutoxy-1,5-dioxopentan-2-yl)carbamoyl]-3-({6-[(1,5-dibutoxy-1,5-dioxopentan-2-yl)carbamoyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-4,5-dihydroxyoxan-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}pentanedioate
IUPAC:1,5-dibutyl 2-{[(2S,4aS,6aS,6bR,12aS)-10-({6-[(1,5-dibutoxy-1,5-dioxopentan-2-yl)carbamoyl]-3-({6-[(1,5-dibutoxy-1,5-dioxopentan-2-yl)carbamoyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-4,5-dihydroxyoxan-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}pentanedioate
InChI key:QAAHAFKVIVRXCX-QZBDRXDHSA-N

分子式:C81H131N3O25
分子量:1546.935
氢键供体数 (HBD):8
氢键受体数 (HBA):35
LogP:10.1851
SMILES:CCCCOC(=O)CCC(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(CCC(=O)OCCCC)C(=O)OCCCC)C2(C)C)C(=O)NC(CCC(=O)OCCCC)C(=O)OCCCC)C(O)C(O)C1O)C(=O)OCCCC |t:41,@:73|
SMILES:CCCCOC(=O)CCC(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(CCC(=O)OCCCC)C(=O)OCCCC)C2(C)C)C(=O)NC(CCC(=O)OCCCC)C(=O)OCCCC)C(O)C(O)C1O)C(=O)OCCCC |t:41,@:73|

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