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

• ChemBase编号: 201566
• 分子式: C35H51NO12
• 平均质量: 677.77894
• 单一同位素质量: 677.34112608
• SMILES: [C@@]123[C@H]([C@@]4([C@H]([C@@H]([C@@H]5[C@@]([C@H]6N(C[C@H]5[C@@H]4C3)C[C@H](CC6)C)(O)C)OC(=O)C)OC(=O)C)O)[C@@H](C[C@@H]3[C@@](O2)([C@@H](OC(=O)C)CC[C@]13C)O)OC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1C[C@H]2[C@]3([C@@]4([C@@H]1[C@@]1(O)[C@@H](C4)[C@@H]4CN5C[C@@H](C)CC[C@H]5[C@@]([C@H]4[C@H]([C@@H]1OC(=O)C)OC(=O)C)(C)O)O[C@@]2(O)[C@H](CC3)OC(=O)C)C
• InChI: InChI=1S/C35H51NO12/c1-16-8-9-25-32(7,41)27-21(15-36(25)14-16)22-13-33-29(34(22,42)30(47-20(5)40)28(27)46-19(4)39)23(44-17(2)37)12-24-31(33,6)11-10-26(45-18(3)38)35(24,43)48-33/h16,21-30,41-43H,8-15H2,1-7H3/t16-,21-,22-,23+,24?,25-,26-,27+,28+,29+,30-,31-,32+,33+,34-,35+/m0/s1
• InChIKey: KDOHXSPHEMVVCM-RISHPKPUSA-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)-12,16,22-tris(acetyloxy)-10,14,23-trihydroxy-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-13-yl acetate
• IUPAC传统名: (1S,2S,6S,9S,10S,11R,12R,13S,14S,15S,16R,18S,19S,22S,23R,25R)-12,16,22-tris(acetyloxy)-10,14,23-trihydroxy-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-13-yl acetate

登记号

• PubChem SID: 164257476
• PubChem CID: 44891329

理论计算性质

• Acid pKa: 10.913241
• 质子受体: 9
• 质子供体: 3
• LogD (pH = 5.5): -3.1694283
• LogD (pH = 7.4): -2.0484872
• Log P: 0.017063743
• 摩尔折射率: 164.5844 cm^3
• 极化性: 67.43955 Å^3
• 极化表面积: 178.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds