(1S,17S,18S,19S)-17,18-dihydroxy-12-methyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2(10),3,8,15-tetraen-12-ium iodide

• ChemBase编号: 180568
• 分子式: C17H20INO4
• 平均质量: 429.24947
• 单一同位素质量: 429.04370613
• SMILES: [N+]12([C@H]3[C@H](c4c(C1)cc1c(c4)OCO1)[C@@H]([C@H](C=C3CC2)O)O)C.[I-]
• Canonical SMILES: O[C@H]1C=C2CC[N+]3([C@H]2[C@@H]([C@@H]1O)c1cc2OCOc2cc1C3)C.[I-]
• InChI: InChI=1S/C17H20NO4.HI/c1-18-3-2-9-4-12(19)17(20)15(16(9)18)11-6-14-13(21-8-22-14)5-10(11)7-18;/h4-6,12,15-17,19-20H,2-3,7-8H2,1H3;1H/q+1;/p-1/t12-,15-,16+,17+,18?;/m0./s1
• InChIKey: QWPJQWHIXCZTRG-XUPBFBPUSA-M

名称和登记号

名称

• IUPAC标准名: (1S,17S,18S,19S)-17,18-dihydroxy-12-methyl-5,7-dioxa-12-azapentacyclo[10.6.1.0^2,^1^0.0^4,^8.0^1^5,^1^9]nonadeca-2(10),3,8,15-tetraen-12-ium iodide
• IUPAC传统名: (1S,17S,18S,19S)-17,18-dihydroxy-12-methyl-5,7-dioxa-12-azapentacyclo[10.6.1.0^2,^1^0.0^4,^8.0^1^5,^1^9]nonadeca-2(10),3,8,15-tetraen-12-ium iodide

登记号

• PubChem SID: 164236478
• PubChem CID: 44659631

理论计算性质

• Acid pKa: 13.355488
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.000003
• LogD (pH = 7.4): -3.9999936
• Log P: -4.000003
• 摩尔折射率: 92.0952 cm^3
• 极化性: 31.412527 Å^3
• 极化表面积: 58.92 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

• 成盐信息: I-
• 简要说明: 2 Diastereomers
• 分类: Rare Genuine Natural Compounds