(1S,2R,6S,9S,10R,11S,14R,15R,17S,18S,20R,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosane-14,17,20-triol

• ChemBase编号: 119350
• 分子式: C27H45NO3
• 平均质量: 431.6511
• 单一同位素质量: 431.33994431
• SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@H]([C@H]4N(C3)C[C@H](CC4)C)C)CC2)C[C@@H]2[C@@]3([C@@H]([C@H](C[C@@H]12)O)C[C@@H](CC3)O)C)O
• Canonical SMILES: O[C@@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2C[C@@H]2[C@@]1(O)CC[C@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2[C@@H]1C)C
• InChI: InChI=1S/C27H45NO3/c1-15-4-5-24-16(2)18-7-9-27(31)20(19(18)14-28(24)13-15)11-21-22(27)12-25(30)23-10-17(29)6-8-26(21,23)3/h15-25,29-31H,4-14H2,1-3H3/t15-,16+,17+,18+,19+,20-,21-,22+,23+,24-,25-,26+,27-/m0/s1
• InChIKey: NQGYOUYEGZOZBN-PMVNFQONSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,6S,9S,10R,11S,14R,15R,17S,18S,20R,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0^2,^1^1.0^4,^9.0^1^5,^2^4.0^1^8,^2^3]pentacosane-14,17,20-triol
• IUPAC传统名: (1S,2R,6S,9S,10R,11S,14R,15R,17S,18S,20R,23R,24S)-6,10,23-trimethyl-4-azahexacyclo[12.11.0.0^2,^1^1.0^4,^9.0^1^5,^2^4.0^1^8,^2^3]pentacosane-14,17,20-triol
• 别名: (3R,4aS,5S,6aR,6bR,8aS,9R,9aS,12S,15aR,15bS,16aS,16bR)-9,12,16b-trimethyltetracosahydrobenzo[4,5]indeno[1,2-h]pyrido[1,2-b]isoquinoline-3,5,6b-triol

登记号

• PubChem SID: 162107536
• PubChem CID: 16394530

理论计算性质

• Acid pKa: 14.187565
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.73205715
• LogD (pH = 7.4): -0.22907107
• Log P: 2.757062
• 摩尔折射率: 123.4607 cm^3
• 极化性: 49.468704 Å^3
• 极化表面积: 63.93 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Racemic
• 分类: Genuine Natural Compounds