(3S,5R,6S,8S,10S,13S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl 2-acetamidobenzoate hydrobromide

• ChemBase编号: 119338
• 分子式: C32H45BrN2O8
• 平均质量: 665.6123
• 单一同位素质量: 664.23592841
• SMILES: [C@]12([C@]3(C4[C@H]5C6(C1C[C@@H](C2OC)[C@H](C3)OC)[C@@H]([C@](OC(=O)c1c(NC(=O)C)cccc1)(CN5CC)CCC6OC)C4)O)O.Br
• Canonical SMILES: CCN1C[C@@]2(CCC(C34[C@@H]1C(C[C@H]23)[C@@]1(O)C[C@@H]([C@H]2CC4[C@]1(O)C2OC)OC)OC)OC(=O)c1ccccc1NC(=O)C.Br
• InChI: InChI=1S/C32H44N2O8.BrH/c1-6-34-16-29(42-28(36)18-9-7-8-10-21(18)33-17(2)35)12-11-25(40-4)31-23(29)14-20(26(31)34)30(37)15-22(39-3)19-13-24(31)32(30,38)27(19)41-5;/h7-10,19-20,22-27,37-38H,6,11-16H2,1-5H3,(H,33,35);1H/t19-,20?,22+,23?,24?,25?,26+,27?,29-,30+,31?,32+;/m1./s1
• InChIKey: CFFYROOPXPKMEQ-AEQZPALCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R,6S,8S,10S,13S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecan-13-yl 2-acetamidobenzoate hydrobromide
• IUPAC传统名: (3S,5R,6S,8S,10S,13S,17S)-11-ethyl-3,8-dihydroxy-4,6,16-trimethoxy-11-azahexacyclo[7.7.2.1^2,^5.0^1,^1^0.0^3,^8.0^1^3,^1^7]nonadecan-13-yl 2-acetamidobenzoate hydrobromide
• 别名: (3S,6aR,7aS,9R,10S,11aS,12R,14S)-1-ethyl-7a,11a-dihydroxy-6,8,10-trimethoxytetradecahydro-1H-3,6a,12-(epiethane[1,1,2]triyl)-7,9-methanonaphtho[2,3-b]azocin-3-yl 2-acetamidobenzoate hydrobromide

登记号

• PubChem SID: 162108057
• PubChem CID: 24747634

理论计算性质

• Acid pKa: 12.228
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.9101584
• LogD (pH = 7.4): -0.30626667
• Log P: 1.2791553
• 摩尔折射率: 154.0886 cm^3
• 极化性: 60.684498 Å^3
• 极化表面积: 126.79 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: HBr