基本信息
- CAS
99541-79-4- 标准SMILES
C[C@H]([C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CN)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12- InChIKey
NSCULDDFRWOMLE-IYFNNQAXSA-N- 分子式
- C35H63NO5
- 平均分子量
- 577.9 g/mol
- 单同位素质量
- 577.47062411
概述
35-aminobacteriohopane-30,31,32,33,34-pentol is a member of the class of hopanoids that is bacteriohopane-30,31,32,33,34-pentol carrying an additional amino substituent at position 35. Isolated from Methylococcus capsulatus. It has a role as a bacterial metabolite. It is a pentol, a primary amino compound and a hopanoid.
名称与标识
- 首选名称
- 35-Aminobacteriohopane-30,31,32,33,34-pentol
- IUPAC
- (2S,3S,4R,5R,6R,7S)-7-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-1-aminooctane-2,3,4,5,6-pentol
- 英文名
- 35-aminobacteriohopane-30,31,32,33,34-pentol
- 分子式
- C35H63NO5
- 分子量
- 577.88
名称与别名
35-Aminobacteriohopane-30,31,32,33,34-pentolABHP99541-79-4CHEBI:87085DTXSID701255437(2S,3S,4R,5R,6R,7S)-7-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]-1-aminooctane-2,3,4,5,6-pentol(2S,3S,4R,5R,6R,7S)-7-((3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta(a)chrysen-3-yl)-1-aminooctane-2,3,4,5,6-pentolRefChem:95532DTXCID001686190(2S,3S,4R,5R,6R)-7-((5aR,5bR,11aS,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta(a)chrysen-3-yl)-1-aminooctane-2,3,4,5,6-pentol(2S,3S,4R,5R,6R,7S)-1-amino-7-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethylicosahydro-1H-cyclopenta[a]chrysen-3-yl]octane-2,3,4,5,6-pentolaminobacteriohopanepentol
展开更多名称
Reaxys ID: 4337114
SCHEMBL29366952Q27159354
性质
结构计算性质
- XLogP
- 6.9
- 极性表面积
- 127 Ų
- 氢键供体
- 6
- 氢键受体
- 6
- 可旋转键
- 7
- 重原子
- 41
- 形式电荷
- 0
- 复杂度
- 959
物理化学性质
- 沸点
- 706.709 · 706.709±60.00 °C(Press: 760.00 Torr)(predicted)
- 密度
- 1.108 · 1.108±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 酸度系数(pKa)
- 11.959 · 11.959±0.35(predicted)
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