N-[(10S)-14-{[(3-chlorophenyl)methyl]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: 198677
• 分子式: C28H29ClN2O5
• 平均质量: 508.99326
• 单一同位素质量: 508.17649972
• SMILES: c12c(cc(=O)c(cc2)NCc2cc(Cl)ccc2)[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)NCc1cccc(c1)Cl)NC(=O)C
• InChI: InChI=1S/C28H29ClN2O5/c1-16(32)31-22-10-8-18-13-25(34-2)27(35-3)28(36-4)26(18)20-9-11-23(24(33)14-21(20)22)30-15-17-6-5-7-19(29)12-17/h5-7,9,11-14,22H,8,10,15H2,1-4H3,(H,30,33)(H,31,32)/t22-/m0/s1
• InChIKey: JEXSWPAQVHVENX-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-14-{[(3-chlorophenyl)methyl]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-{[(3-chlorophenyl)methyl]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: 164254587
• PubChem CID: 6568705

理论计算性质

• Acid pKa: 15.065586
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4715478
• LogD (pH = 7.4): 3.4730592
• Log P: 3.4730785
• 摩尔折射率: 142.4739 cm^3
• 极化性: 53.59615 Å^3
• 极化表面积: 85.89 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