(9R,12R,13S,14R,16S,18S)-15-(2-{[(2S,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-2-(methoxycarbonyl)-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl]oxy}-2-oxoethyl)-13-ethyl-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 hydrobromide

• ChemBase编号: 183955
• 分子式: C46H62Br2N2O10
• 平均质量: 962.79988
• 单一同位素质量: 960.27712019
• SMILES: [N+]12([C@@H]3C4[C@@H](C5([C@@H](N(c6c5cccc6)C)C1C[C@H]4[C@@H]([C@H]2O)CC)C3)O)CC(=O)O[C@@H]1C[C@@]2([C@](C3[C@H]([C@@]4([C@@]([C@@H](C5=CC(=O)OC5)CC4)(CC3)C)O)CC2)(C(=O)OC)CC1)O.[Br-].Br
• Canonical SMILES: CC[C@H]1[C@@H]2CC3[N+]([C@@H]1O)([C@@H]1C2[C@H](O)C2([C@H]3N(C)c3c2cccc3)C1)CC(=O)O[C@H]1CC[C@]2([C@](C1)(O)CC[C@@H]1C2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C(=O)OC.Br.[Br-]
• InChI: InChI=1S/C46H61N2O10.2BrH/c1-5-26-27-19-33-38-44(31-8-6-7-9-32(31)47(38)3)21-34(37(27)39(44)51)48(33,40(26)52)22-36(50)58-25-10-16-45(41(53)56-4)29-11-14-42(2)28(24-18-35(49)57-23-24)13-17-46(42,55)30(29)12-15-43(45,54)20-25;;/h6-9,18,25-30,33-34,37-40,51-52,54-55H,5,10-17,19-23H2,1-4H3;2*1H/q+1;;/p-1/t25-,26-,27-,28+,29?,30+,33?,34-,37?,38-,39-,40+,42+,43-,44?,45+,46-,48?;;/m0../s1
• InChIKey: GQDMUQMRNWCFKQ-UHAUZWNNSA-M

名称和登记号

名称

• IUPAC标准名: (9R,12R,13S,14R,16S,18S)-15-(2-{[(2S,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-2-(methoxycarbonyl)-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)-13-ethyl-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 hydrobromide
• IUPAC传统名: (9R,12R,13S,14R,16S,18S)-15-(2-{[(2S,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-2-(methoxycarbonyl)-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)-13-ethyl-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 hydrobromide

登记号

• PubChem SID: 164239865
• PubChem CID: 52993343

理论计算性质

• Acid pKa: 7.1826296
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): -0.96577716
• LogD (pH = 7.4): -0.4879991
• Log P: -0.9962269
• 摩尔折射率: 222.6832 cm^3
• 极化性: 83.838394 Å^3
• 极化表面积: 163.06 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

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