Name: Compound N016-0045
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT211512872
Cas No:-
常用名:Compound N016-0045
IUPAC:methyl (2S,4aS,6aS,6bR,12aS)-10-{[6-(hydrazinecarbonyl)-3-{[6-(hydrazinecarbonyl)-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-icosahydropicene-2-carboxylate
IUPAC:methyl (2S,4aS,6aS,6bR,12aS)-10-{[6-(hydrazinecarbonyl)-3-{[6-(hydrazinecarbonyl)-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-icosahydropicene-2-carboxylate
InChI key:PQBITFIHFKWRFS-CFEQAHMKSA-N

分子式:C43H68N4O14
分子量:865.031
氢键供体数 (HBD):11
氢键受体数 (HBA):20
LogP:0.6576
SMILES:COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(C(O)C(O)C6O)C(=O)NN)C(=O)NN)C(C)(C)C5CC[C@@]34C)C2C1 |c:14,@@:51|
SMILES:COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)C4[C@@]5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(C(O)C(O)C6O)C(=O)NN)C(=O)NN)C(C)(C)C5CC[C@@]34C)C2C1 |c:14,@@:51|

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