16-hydroxy-17-methoxy-5,7-dioxa-1λ5-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-1-ylium hydrogen sulfate

• ChemBase编号: 183140
• 分子式: C19H17NO8S
• 平均质量: 419.40518
• 单一同位素质量: 419.06748751
• SMILES: [n+]12c(c3c(cc(c(c3)O)OC)CC2)cc2c(c1)c1c(OCO1)cc2.S(=O)(=O)([O-])O
• Canonical SMILES: [O-]S(=O)(=O)O.COc1cc2CC[n+]3c(c2cc1O)cc1c(c3)c2OCOc2cc1
• InChI: InChI=1S/C19H15NO4.H2O4S/c1-22-18-7-12-4-5-20-9-14-11(2-3-17-19(14)24-10-23-17)6-15(20)13(12)8-16(18)21;1-5(2,3)4/h2-3,6-9H,4-5,10H2,1H3;(H2,1,2,3,4)
• InChIKey: TZVWYAZHWSGHDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 16-hydroxy-17-methoxy-5,7-dioxa-1λ^5-azapentacyclo[11.8.0.0^3,^1^1.0^4,^8.0^1^4,^1^9]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-1-ylium hydrogen sulfate
• IUPAC传统名: 16-hydroxy-17-methoxy-5,7-dioxa-1λ^5-azapentacyclo[11.8.0.0^3,^1^1.0^4,^8.0^1^4,^1^9]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaen-1-ylium hydrogensulfate

登记号

• PubChem SID: 164239050
• PubChem CID: 52993287

理论计算性质

• Acid pKa: 9.550273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4292448
• LogD (pH = 7.4): -1.4322467
• Log P: -1.4292064
• 摩尔折射率: 89.041 cm^3
• 极化性: 36.535362 Å^3
• 极化表面积: 51.8 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HSO4-
• 分类: Rare Genuine Natural Compounds