(1S,5S,6R,7R,8S,9S,12S,16S,17S,19R,21S,22S,25S,26R,27R,28S,29R)-3,3,8,12,25-pentamethyl-2,4,20-trioxa-14-azaoctacyclo[15.12.0.01,5.07,16.09,14.019,25.019,29.021,26]nonacosane-6,8,21,22,27,28-hexol

• ChemBase编号: 216889
• 分子式: C30H47NO9
• 平均质量: 565.69548
• 单一同位素质量: 565.32508209
• SMILES: [C@@]123[C@H]([C@]45[C@H]([C@@H]([C@@H]6[C@@]([C@H]7N(C[C@H]6[C@@H]4C3)C[C@H](CC7)C)(O)C)O)OC(O5)(C)C)[C@@H]([C@@H]([C@@H]3[C@](O2)([C@H](CC[C@]13C)O)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]2[C@@]3([C@H]1C[C@]14[C@H]3[C@H](O)[C@@H]([C@H]3[C@]4(C)CC[C@@H]([C@]3(O1)O)O)O)OC(O2)(C)C
• InChI: InChI=1S/C30H47NO9/c1-13-6-7-16-27(5,36)18-14(12-31(16)11-13)15-10-28-23(29(15)24(19(18)33)38-25(2,3)39-29)21(35)20(34)22-26(28,4)9-8-17(32)30(22,37)40-28/h13-24,32-37H,6-12H2,1-5H3/t13-,14-,15-,16-,17-,18+,19+,20-,21+,22?,23+,24-,26-,27+,28+,29-,30+/m0/s1
• InChIKey: FDDHBBCEYFLYSK-CQKCQCGXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5S,6R,7R,8S,9S,12S,16S,17S,19R,21S,22S,25S,26R,27R,28S,29R)-3,3,8,12,25-pentamethyl-2,4,20-trioxa-14-azaoctacyclo[15.12.0.0^1,^5.0^7,^1^6.0^9,^1^4.0^1^9,^2^5.0^1^9,^2^9.0^2^1,^2^6]nonacosane-6,8,21,22,27,28-hexol
• IUPAC传统名: (1S,5S,6R,7R,8S,9S,12S,16S,17S,19R,21S,22S,25S,26R,27R,28S,29R)-3,3,8,12,25-pentamethyl-2,4,20-trioxa-14-azaoctacyclo[15.12.0.0^1,^5.0^7,^1^6.0^9,^1^4.0^1^9,^2^5.0^1^9,^2^9.0^2^1,^2^6]nonacosane-6,8,21,22,27,28-hexol

登记号

• PubChem SID: 164272799
• PubChem CID: 16407062

理论计算性质

• Acid pKa: 10.86597
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): -4.040998
• LogD (pH = 7.4): -2.8992279
• Log P: -0.8554664
• 摩尔折射率: 141.1861 cm^3
• 极化性: 57.60396 Å^3
• 极化表面积: 152.31 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