N-[(10S)-14-{[2-(1H-indol-3-yl)ethyl]amino}-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

• ChemBase编号: 199771
• 分子式: C31H33N3O5
• 平均质量: 527.61082
• 单一同位素质量: 527.24202117
• SMILES: c12c(cc(=O)c(cc2)NCCc2c[nH]c3c2cccc3)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1c2c(CC[C@@H](c3c2ccc(c(=O)c3)NCCc2c[nH]c3c2cccc3)NC(=O)C)cc(c1OC)OC
• InChI: InChI=1S/C31H33N3O5/c1-18(35)34-25-11-9-19-15-28(37-2)30(38-3)31(39-4)29(19)22-10-12-26(27(36)16-23(22)25)32-14-13-20-17-33-24-8-6-5-7-21(20)24/h5-8,10,12,15-17,25,33H,9,11,13-14H2,1-4H3,(H,32,36)(H,34,35)/t25-/m0/s1
• InChIKey: BHCOVAYRUGCBDE-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-14-{[2-(1H-indol-3-yl)ethyl]amino}-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide
• IUPAC传统名: N-[(10S)-14-{[2-(1H-indol-3-yl)ethyl]amino}-3,4,5-trimethoxy-13-oxotricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-10-yl]acetamide

登记号

• PubChem SID: 164255681
• PubChem CID: 6569177

理论计算性质

• Acid pKa: 15.231148
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.2374175
• LogD (pH = 7.4): 3.256212
• Log P: 3.256457
• 摩尔折射率: 153.5106 cm^3
• 极化性: 58.68943 Å^3
• 极化表面积: 101.68 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

• 分类: Rare Derivatives of Natural Compounds