(1S,2E,6S,8E,10E,12E,14E,16S,18S,19S,20R,24R,26R)-16-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-18,20,24-trihydroxy-6-methyl-4,22-dioxo-5,27-dioxabicyclo[24.1.0]heptacosa-2,8,10,12,14-pentaene-19-carboxylic acid

• ChemBase编号: 119611
• 分子式: C33H47NO13
• 平均质量: 665.72518
• 单一同位素质量: 665.30474057
• SMILES: O1[C@@H]2[C@H]1/C=C/C(=O)O[C@H](C/C=C/C=C/C=C/C=C/[C@@H](O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)C)O)N)O)C[C@H]([C@H]([C@@H](CC(=O)C[C@@H](C2)O)O)C(=O)O)O)C
• Canonical SMILES: O[C@H]1CC(=O)C[C@@H](O)[C@H](C(=O)O)[C@H](O)C[C@@H](/C=C/C=C/C=C/C=C/C[C@@H](OC(=O)/C=C/[C@@H]2[C@H](C1)O2)C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)N)O
• InChI: InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-22(46-33-31(41)29(34)30(40)19(2)45-33)17-24(38)28(32(42)43)23(37)15-20(35)14-21(36)16-26-25(47-26)12-13-27(39)44-18/h3-9,11-13,18-19,21-26,28-31,33,36-38,40-41H,10,14-17,34H2,1-2H3,(H,42,43)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19+,21-,22+,23+,24-,25-,26+,28+,29-,30+,31-,33-/m0/s1
• InChIKey: LAPDSIDJFKMDJP-BALJHOKBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2E,6S,8E,10E,12E,14E,16S,18S,19S,20R,24R,26R)-16-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-18,20,24-trihydroxy-6-methyl-4,22-dioxo-5,27-dioxabicyclo[24.1.0]heptacosa-2,8,10,12,14-pentaene-19-carboxylic acid
• IUPAC传统名: (1S,2E,6S,8E,10E,12E,14E,16S,18S,19S,20R,24R,26R)-16-{[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-18,20,24-trihydroxy-6-methyl-4,22-dioxo-5,27-dioxabicyclo[24.1.0]heptacosa-2,8,10,12,14-pentaene-19-carboxylic acid
• 别名: (1S,2E,6S,8E,10E,12E,14E,16S,18S,19S,20R,24R,26R)-16-(((2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-18,20,24-trihydroxy-6-methyl-4,22-dioxo-5,27-dioxabicyclo[24.1.0]hep tacosa-2,8,10,12,14-pentaene-19-carboxylic acid

登记号

• PubChem SID: 162107989
• PubChem CID: 16394604

理论计算性质

• Acid pKa: 3.5889757
• 质子受体: 13
• 质子供体: 7
• LogD (pH = 5.5): -2.4255219
• LogD (pH = 7.4): -2.4289448
• Log P: -2.4227395
• 摩尔折射率: 171.5037 cm^3
• 极化性: 66.350044 Å^3
• 极化表面积: 238.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false