3-Oxobetulin
HIT212687462
sdf文件结构编辑类似物检索
HIT ID: HIT212687462
Cas No: 7020-34-0
分子式: C30H48O2
分子量: 440.712
常用名: 3-Oxobetulin
氢键受体数 (HBA): 2
氢键供体数 (HBD): 1
LogP: 6.730803
IUPAC: (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysen-9-one
IUPAC: (1R,3aS,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysen-9-one
SMILES: [H][C@]12[C@@H](CC[C@]1(CO)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C
SMILES: [H][C@]12[C@@H](CC[C@]1(CO)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CCC(=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C
InChI key: JYDNKGUBLIKNAM-CNRMHUMKSA-N
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