perchloric acid (1S,2R,3R,4S,5R,6S,8S,9S,13S,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl benzoate

• ChemBase编号: 204293
• 分子式: C31H44ClNO10
• 平均质量: 626.13476
• 单一同位素质量: 625.26537429
• SMILES: [C@@]123C4[C@@H]([C@@]5([C@@H]6[C@H]1C[C@@H]([C@@H]6OC(=O)c1ccccc1)[C@H](C5)OC)O)C[C@@H]2[C@](CN4CC)(CC[C@@H]3OC)COC.[Cl](=O)(=O)(=O)O
• Canonical SMILES: O[Cl](=O)(=O)=O.COC[C@]12CC[C@@H]([C@@]34[C@@H]2C[C@@H](C3N(C1)CC)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2OC(=O)c2ccccc2)[C@H](C1)OC)O)OC
• InChI: InChI=1S/C31H43NO6.ClHO4/c1-5-32-16-29(17-35-2)12-11-24(37-4)31-20-13-19-22(36-3)15-30(34,21(27(31)32)14-23(29)31)25(20)26(19)38-28(33)18-9-7-6-8-10-18;2-1(3,4)5/h6-10,19-27,34H,5,11-17H2,1-4H3;(H,2,3,4,5)/t19-,20-,21+,22+,23?,24+,25?,26+,27?,29+,30+,31-;/m1./s1
• InChIKey: ANSXSOUZOOCZLP-MYIAKWPNSA-N

名称和登记号

名称

• IUPAC标准名: perchloric acid (1S,2R,3R,4S,5R,6S,8S,9S,13S,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecan-4-yl benzoate
• IUPAC传统名: perchloric acid (1S,2R,3R,4S,5R,6S,8S,9S,13S,16S,17R)-11-ethyl-8-hydroxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecan-4-yl benzoate

登记号

• PubChem SID: 164260203
• PubChem CID: 52993961

理论计算性质

• Acid pKa: 14.124768
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2502953
• LogD (pH = 7.4): -0.50731254
• Log P: 2.225201
• 摩尔折射率: 142.8594 cm^3
• 极化性: 56.967842 Å^3
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: HClO4
• 分类: Genuine Natural Compounds