2-hydroxypropane-1,3-bis(aminium) bis((1S,2S,14S,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecane-2-carboxylate)

• ChemBase编号: 194772
• 分子式: C49H74N2O15
• 平均质量: 931.11626
• 单一同位素质量: 930.50891968
• SMILES: [C@@]12(C(CC(CC2)O)(CCC2C3([C@@]([C@H](C4=CC(=O)OC4)CC3)(CC[C@H]12)C)O)O)C(=O)[O-].[C@@]12(C(CC(CC2)O)(CCC2C3([C@@]([C@H](C4=CC(=O)OC4)CC3)(CC[C@H]12)C)O)O)C(=O)[O-].[NH3+]CC(O)C[NH3+]
• Canonical SMILES: OC1CC[C@]2(C(C1)(O)CCC1[C@@H]2CC[C@]2(C1(O)CC[C@H]2C1=CC(=O)OC1)C)C(=O)[O-].OC1CC[C@]2(C(C1)(O)CCC1[C@@H]2CC[C@]2(C1(O)CC[C@H]2C1=CC(=O)OC1)C)C(=O)[O-].[NH3+]CC(C[NH3+])O
• InChI: InChI=1S/2C23H32O7.C3H10N2O/c2*1-20-6-3-16-17(23(20,29)9-5-15(20)13-10-18(25)30-12-13)4-7-21(28)11-14(24)2-8-22(16,21)19(26)27;4-1-3(6)2-5/h2*10,14-17,24,28-29H,2-9,11-12H2,1H3,(H,26,27);3,6H,1-2,4-5H2/t2*14?,15-,16-,17?,20+,21?,22+,23?;/m00./s1
• InChIKey: PZKIBENMEYNHHL-PUQVIGDKSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxypropane-1,3-bis(aminium) bis((1S,2S,14S,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carboxylate)
• IUPAC传统名: 2-hydroxypropane-1,3-bis(aminium) bis((1S,2S,14S,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carboxylate)

登记号

• PubChem SID: 164250682
• PubChem CID: 16398399

理论计算性质

• Acid pKa: 4.3106766
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.19601506
• LogD (pH = 7.4): -2.3502038
• Log P: 1.0269535
• 摩尔折射率: 117.6794 cm^3
• 极化性: 42.3263 Å^3
• 极化表面积: 127.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: 2-hydroxypropane-1,3-diaminium
• 分类: Derivatives & analogs of Natural Compounds