HIT100698330 - methyl (1R,5aR,5bR,10E,11aR)-10-[(2-methoxyphenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-(prop-1-en-2-yl)-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate, N064-0049

sdf文件结构编辑类似物检索

HIT ID: HIT100698330

Cas No:

分子式: C39H54O4

分子量: 586.857

常用名: methyl (1R,5aR,5bR,10E,11aR)-10-[(2-methoxyphenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-(prop-1-en-2-yl)-tetradecahydrocyclopenta[a]chrysene-3a-carboxylate, N064-0049

氢键受体数 (HBA): 6

氢键供体数 (HBD): 0

LogP: 9.2154

IUPAC: methyl (1R,5aR,5bR,10E,11aR)-10-[(2-methoxyphenyl)methylidene]-5a,5b,8,8,11a-pentamethyl-9-oxo-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate

SMILES: COC(=O)C12CC[C@H](C1C1CCC3[C@@]4(C)C\C(=C/c5ccccc5OC)C(=O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)CC2)C(C)=C

InChI key: CDQMFMRWVGTBOW-WKCKFLCYSA-N