Name: 3-Oxobetulin
Rating: 5 (10 reviews)

有库存

sdf 文件

结构编辑

类似物检索

HIT ID:HIT212687462
Cas No:7020-34-0
常用名:3-Oxobetulin
别名:Betulone
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
InChI key:JYDNKGUBLIKNAM-CNRMHUMKSA-N

分子式:C30H48O2
分子量:440.712
氢键供体数 (HBD):1
氢键受体数 (HBA):2
LogP:6.730803
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

Betulone is a triterpenoid. It has a role as a metabolite. It derives from a hydride of a lupane.

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