Methyl acetyl betulinate
HIT212717148
sdf文件结构编辑类似物检索
HIT ID: HIT212717148
Cas No: 4356-30-3
分子式: C33H52O4
分子量: 512.775
常用名: Methyl acetyl betulinate
氢键受体数 (HBA): 2
氢键供体数 (HBD): 0
LogP: 7.2267585
IUPAC: methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(acetyloxy)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
IUPAC: methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(acetyloxy)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylate
SMILES: [H][C@]12[C@@H](CC[C@@]1(CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)OC)C(C)=C
SMILES: [H][C@]12[C@@H](CC[C@@]1(CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(=O)OC)C(C)=C
InChI key: FBSVHROTXUJUHS-ODLWIBRJSA-N
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