(1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosane-10,12,13,14,16,22,23-heptol

• ChemBase编号: 204215
• 分子式: C27H43NO8
• 平均质量: 509.63222
• 单一同位素质量: 509.29886734
• 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)[C@@H](C[C@@H]3[C@@](O2)([C@H](CC[C@]13C)O)O)O
• Canonical SMILES: C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]([C@]2(C)O)[C@@H](O)[C@@H]([C@@]2([C@H]1C[C@]13[C@H]2[C@H](O)C[C@H]2[C@]3(C)CC[C@@H]([C@@]2(O1)O)O)O)O
• InChI: InChI=1S/C27H43NO8/c1-12-4-5-17-24(3,33)19-13(11-28(17)10-12)14-9-25-21(26(14,34)22(32)20(19)31)15(29)8-16-23(25,2)7-6-18(30)27(16,35)36-25/h12-22,29-35H,4-11H2,1-3H3/t12-,13-,14-,15+,16?,17-,18-,19+,20+,21+,22-,23-,24+,25+,26-,27+/m0/s1
• InChIKey: RNPABQVCNAUEIY-GVGFSXMKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-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]hexacosane-10,12,13,14,16,22,23-heptol
• IUPAC传统名: (1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-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]hexacosane-10,12,13,14,16,22,23-heptol

登记号

• PubChem SID: 164260125
• PubChem CID: 23616919

理论计算性质

• Acid pKa: 10.911991
• 质子受体: 9
• 质子供体: 7
• LogD (pH = 5.5): -3.9408798
• LogD (pH = 7.4): -2.1809604
• Log P: -1.5064332
• 摩尔折射率: 127.9784 cm^3
• 极化性: 52.02619 Å^3
• 极化表面积: 154.08 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Genuine Natural Compounds