[(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-6-[(1'S,2'R,6'R,8'R,9'S)-dispiro[cyclohexane-1,4'-[3,5,7,10,12]pentaoxatricyclo[7.3.0.02,6]dodecane-11',1''-cyclohexane]-8'-ylmethoxy]-5-acetamidooxan-2-yl]methyl acetate

• ChemBase编号: 190376
• 分子式: C32H47NO14
• 平均质量: 669.71388
• 单一同位素质量: 669.29965519
• SMILES: [C@@H]12[C@@H]3[C@H]([C@H](O[C@@H]1OC1(O2)CCCCC1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)NC(=O)C)OC1(O3)CCCCC1
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](OC[C@H]2O[C@@H]3OC4(O[C@@H]3[C@@H]3[C@H]2OC2(O3)CCCCC2)CCCCC4)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C32H47NO14/c1-17(34)33-23-26(41-20(4)37)24(40-19(3)36)21(15-38-18(2)35)42-29(23)39-16-22-25-27(45-31(44-25)11-7-5-8-12-31)28-30(43-22)47-32(46-28)13-9-6-10-14-32/h21-30H,5-16H2,1-4H3,(H,33,34)/t21-,22-,23-,24-,25+,26-,27+,28-,29-,30-/m1/s1
• InChIKey: KQPACFUEGAAHNG-YHJAPOPMSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-6-[(1'S,2'R,6'R,8'R,9'S)-dispiro[cyclohexane-1,4'-[3,5,7,10,12]pentaoxatricyclo[7.3.0.0^2,^6]dodecane-11',1''-cyclohexane]-8'-ylmethoxy]-5-acetamidooxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3S,4R,5R,6R)-3,4-bis(acetyloxy)-6-[(1'S,2'R,6'R,8'R,9'S)-dispiro[cyclohexane-1,4'-[3,5,7,10,12]pentaoxatricyclo[7.3.0.0^2,^6]dodecane-11',1''-cyclohexane]-8'-ylmethoxy]-5-acetamidooxan-2-yl]methyl acetate

登记号

• PubChem SID: 164246286
• PubChem CID: 16397514

理论计算性质

• Acid pKa: 12.02454
• 质子受体: 11
• 质子供体: 1
• LogD (pH = 5.5): 2.2459931
• LogD (pH = 7.4): 2.2459843
• Log P: 2.2459934
• 摩尔折射率: 154.7793 cm^3
• 极化性: 64.00414 Å^3
• 极化表面积: 172.61 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds