(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,18S,19S,22S,23R,25R)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl 3,4-dimethoxybenzoate

• ChemBase编号: 181567
• 分子式: C36H51NO10
• 平均质量: 657.79084
• 单一同位素质量: 657.35129684
• SMILES: [C@@]123[C@H]([C@]4([C@H]([C@H]5[C@@H]([C@@]([C@H]6N(C5)C[C@H](CC6)C)(O)C)[C@H]([C@@H]4O)O)C3)O)CC[C@@H]3[C@@](O2)([C@@H](OC(=O)c2cc(c(cc2)OC)OC)CC[C@]13C)O
• Canonical SMILES: COc1cc(ccc1OC)C(=O)O[C@H]1CC[C@]2([C@H]3[C@@]1(O)O[C@]12C[C@@H]2[C@@]([C@@H]1CC3)(O)[C@@H](O)[C@@H]([C@H]1[C@H]2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)O)C
• InChI: InChI=1S/C36H51NO10/c1-18-6-11-26-33(3,41)28-20(17-37(26)16-18)21-15-34-25(35(21,42)30(39)29(28)38)10-9-24-32(34,2)13-12-27(36(24,43)47-34)46-31(40)19-7-8-22(44-4)23(14-19)45-5/h7-8,14,18,20-21,24-30,38-39,41-43H,6,9-13,15-17H2,1-5H3/t18-,20-,21-,24?,25+,26-,27-,28+,29+,30-,32-,33+,34+,35-,36+/m0/s1
• InChIKey: LQZYJVWXEFXUJG-OGJCOFSTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,18S,19S,22S,23R,25R)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0^2,^1^1.0^4,^9.0^1^5,^2^5.0^1^8,^2^3.0^1^9,^2^5]hexacosan-22-yl 3,4-dimethoxybenzoate
• IUPAC传统名: (1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,18S,19S,22S,23R,25R)-10,12,13,14,23-pentahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.0^2,^1^1.0^4,^9.0^1^5,^2^5.0^1^8,^2^3.0^1^9,^2^5]hexacosan-22-yl 3,4-dimethoxybenzoate

登记号

• PubChem SID: 164237477
• PubChem CID: 23620249

理论计算性质

• Acid pKa: 10.885208
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): -0.63528323
• LogD (pH = 7.4): 1.1246278
• Log P: 1.7991635
• 摩尔折射率: 169.4181 cm^3
• 极化性: 67.977036 Å^3
• 极化表面积: 158.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Conformers
• 分类: Rare Genuine Natural Compounds