(1R,9R,13S,14R)-13-ethyl-15-(2-{[(1S,2S,5S,7S,10R,11S,14R,15R)-2-formyl-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxy}-2-oxoethyl)-14,18-dihydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-ium bromide

• ChemBase编号: 205395
• 分子式: C45H59BrN2O9
• 平均质量: 851.86196
• 单一同位素质量: 850.34039348
• SMILES: [N+]12(C3C4C([C@]5([C@@H](N(c6c5cccc6)C)C1CC4[C@@H]([C@H]2O)CC)C3)O)CC(=O)O[C@@H]1C[C@@]2([C@@]([C@@H]3[C@H]([C@@]4([C@@]([C@@H](C5=CC(=O)OC5)CC4)(CC3)C)O)CC2)(CC1)C=O)O.[Br-]
• Canonical SMILES: CC[C@H]1C2CC3[N+]([C@@H]1O)(C1C2C(O)[C@]2([C@H]3N(C)c3c2cccc3)C1)CC(=O)O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C=O.[Br-]
• InChI: InChI=1S/C45H59N2O9.BrH/c1-4-26-27-18-33-38-44(31-7-5-6-8-32(31)46(38)3)20-34(37(27)39(44)51)47(33,40(26)52)21-36(50)56-25-9-14-42(23-48)29-10-13-41(2)28(24-17-35(49)55-22-24)12-16-45(41,54)30(29)11-15-43(42,53)19-25;/h5-8,17,23,25-30,33-34,37-40,51-54H,4,9-16,18-22H2,1-3H3;1H/q+1;/p-1/t25-,26-,27?,28+,29-,30+,33?,34?,37?,38-,39?,40+,41+,42-,43-,44+,45-,47?;/m0./s1
• InChIKey: XGWXNKDNRAVNSU-HJUSMPHISA-M

名称和登记号

名称

• IUPAC标准名: (1R,9R,13S,14R)-13-ethyl-15-(2-{[(1S,2S,5S,7S,10R,11S,14R,15R)-2-formyl-7,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl]oxy}-2-oxoethyl)-14,18-dihydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.0^1,^9.0^2,^7.0^1^0,^1^5.0^1^2,^1^7]nonadeca-2,4,6-trien-15-ium bromide
• IUPAC传统名: (1R,9R,13S,14R)-13-ethyl-15-(2-{[(1S,2S,5S,7S,10R,11S,14R,15R)-2-formyl-7,11-dihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl]oxy}-2-oxoethyl)-14,18-dihydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.0^1,^9.0^2,^7.0^1^0,^1^5.0^1^2,^1^7]nonadeca-2,4,6-trien-15-ium bromide

登记号

• PubChem SID: 164261305
• PubChem CID: 52993980

理论计算性质

• Acid pKa: 7.1826296
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -1.2702876
• LogD (pH = 7.4): -0.79250944
• Log P: -1.3007373
• 摩尔折射率: 216.9887 cm^3
• 极化性: 81.28515 Å^3
• 极化表面积: 153.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: Br-
• 分类: Derivatives & analogs of Natural Compounds