N-[(10S)-14-[(2H-1,3-benzodioxol-5-ylmethyl)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: 183362
• 分子式: C29H30N2O7
• 平均质量: 518.5577
• 单一同位素质量: 518.20530131
• SMILES: c12c(cc(=O)c(cc2)NCc2cc3c(OCO3)cc2)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: COc1cc2CC[C@@H](c3c(c2c(c1OC)OC)ccc(c(=O)c3)NCc1ccc2c(c1)OCO2)NC(=O)C
• InChI: InChI=1S/C29H30N2O7/c1-16(32)31-21-8-6-18-12-26(34-2)28(35-3)29(36-4)27(18)19-7-9-22(23(33)13-20(19)21)30-14-17-5-10-24-25(11-17)38-15-37-24/h5,7,9-13,21H,6,8,14-15H2,1-4H3,(H,30,33)(H,31,32)/t21-/m0/s1
• InChIKey: DDSBHTQRWCIPFC-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-14-[(2H-1,3-benzodioxol-5-ylmethyl)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-[(2H-1,3-benzodioxol-5-ylmethyl)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: 164239272
• PubChem CID: 6571815

理论计算性质

• Acid pKa: 15.016653
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 2.4910157
• LogD (pH = 7.4): 2.4922514
• Log P: 2.4922671
• 摩尔折射率: 143.436 cm^3
• 极化性: 54.209343 Å^3
• 极化表面积: 104.35 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 Derivatives of Natural Compounds