Name: 3-Oxotirucalla-7,24-dien-21-oic acid
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT214315602
Cas No:82464-35-5
常用名:3-Oxotirucalla-7,24-dien-21-oic acid
常用名:3-Oxotirucalla-7,24-dien-21-oic acid
IUPAC:(2S)-2-[(1S,3aS,5aR,9aR,9bR,11aS)-3a,6,6,9a,11a-pentamethyl-7-oxo-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-enoic acid
IUPAC:(2S)-2-[(1S,3aS,5aR,9aR,9bR,11aS)-3a,6,6,9a,11a-pentamethyl-7-oxo-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-6-methylhept-5-enoic acid
InChI key:PYHNHGARAGBCRY-ZYHXIRFQSA-N

分子式:C30H46O3
分子量:454.695
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:[H][C@]1([#6]-[#6][C@]2([#6])[#6]3=[#6]-[#6][C@@]4([H])C([#6])([#6])[#6](=O)-[#6]-[#6][C@]4([#6])[C@@]3([H])[#6]-[#6][C@@]12[#6])[#6@H](-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])-[#6](-[#8])=O |t:6|
SMILES:[H][C@]1([#6]-[#6][C@]2([#6])[#6]3=[#6]-[#6][C@@]4([H])C([#6])([#6])[#6](=O)-[#6]-[#6][C@]4([#6])[C@@]3([H])[#6]-[#6][C@@]12[#6])[#6@H](-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])-[#6](-[#8])=O |t:6|

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