2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-[(10S)-10-acetamido-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-14-yl]acetamide

• ChemBase编号: 214951
• 分子式: C31H29N3O8
• 平均质量: 571.57726
• 单一同位素质量: 571.1954649
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)Nc1c(=O)cc2c(c3c(c(c(cc3CC[C@@H]2NC(=O)C)OC)OC)OC)cc1
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NC(=O)CN2C(=O)c3c(C2=O)cccc3)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C31H29N3O8/c1-16(35)32-22-11-9-17-13-25(40-2)28(41-3)29(42-4)27(17)18-10-12-23(24(36)14-21(18)22)33-26(37)15-34-30(38)19-7-5-6-8-20(19)31(34)39/h5-8,10,12-14,22H,9,11,15H2,1-4H3,(H,32,35)(H,33,36,37)/t22-/m0/s1
• InChIKey: LNGZCPDFDMUMMP-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-[(10S)-10-acetamido-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-14-yl]acetamide
• IUPAC传统名: 2-(1,3-dioxoisoindol-2-yl)-N-[(10S)-10-acetamido-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-14-yl]acetamide

登记号

• PubChem SID: 164270861
• PubChem CID: 16405611

理论计算性质

• Acid pKa: 12.664527
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.1492537
• LogD (pH = 7.4): 1.1492528
• Log P: 1.149255
• 摩尔折射率: 155.3781 cm^3
• 极化性: 57.519905 Å^3
• 极化表面积: 140.34 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: Derivatives & analogs of Natural Compounds