(1S,2S,3S,4S,5R,6S,8S,9S,13S,16S,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-aminobenzoate

• ChemBase编号: 184475
• 分子式: C30H42N2O7
• 平均质量: 542.66368
• 单一同位素质量: 542.29920169
• SMILES: [C@]12([C@]3([C@@H]4C5[C@]6([C@@H]1C[C@@H]([C@@H]2OC)[C@H](C3)OC)[C@@H]([C@](OC(=O)c1c(N)cccc1)(CN5CC)CC[C@@H]6OC)C4)O)O
• Canonical SMILES: CCN1C[C@@]2(CC[C@@H]([C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@@H]([C@H]2C[C@@H]4[C@]1(O)[C@H]2OC)OC)OC)OC(=O)c1ccccc1N
• InChI: InChI=1S/C30H42N2O7/c1-5-32-15-27(39-26(33)16-8-6-7-9-19(16)31)11-10-23(37-3)29-21(27)13-18(24(29)32)28(34)14-20(36-2)17-12-22(29)30(28,35)25(17)38-4/h6-9,17-18,20-25,34-35H,5,10-15,31H2,1-4H3/t17-,18+,20+,21?,22+,23+,24?,25+,27-,28+,29+,30+/m1/s1
• InChIKey: VSUODASNSRJNCP-JZIZRBRMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,3S,4S,5R,6S,8S,9S,13S,16S,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-aminobenzoate
• IUPAC传统名: (1S,2S,3S,4S,5R,6S,8S,9S,13S,16S,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-aminobenzoate

登记号

• PubChem SID: 164240385
• PubChem CID: 13918939

理论计算性质

• Acid pKa: 12.5142355
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.006392
• LogD (pH = 7.4): -0.43022764
• Log P: 1.2125189
• 摩尔折射率: 143.926 cm^3
• 极化性: 56.924965 Å^3
• 极化表面积: 123.71 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

• 分类: Rare Genuine Natural Compounds