N-[(10S)-14-[(heptan-2-yl)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: 208835
• 分子式: C28H38N2O5
• 平均质量: 482.61172
• 单一同位素质量: 482.27807233
• SMILES: c12c(cc(=O)c(cc2)NC(CCCCC)C)[C@@H](NC(=O)C)CCc2c1c(c(c(c2)OC)OC)OC
• Canonical SMILES: CCCCCC(Nc1ccc2c(cc1=O)[C@H](CCc1c2c(OC)c(c(c1)OC)OC)NC(=O)C)C
• InChI: InChI=1S/C28H38N2O5/c1-7-8-9-10-17(2)29-23-14-12-20-21(16-24(23)32)22(30-18(3)31)13-11-19-15-25(33-4)27(34-5)28(35-6)26(19)20/h12,14-17,22H,7-11,13H2,1-6H3,(H,29,32)(H,30,31)/t17?,22-/m0/s1
• InChIKey: JNZRRNMBMPUZGF-UGNFMNBCSA-N

名称和登记号

名称

• IUPAC标准名: N-[(10S)-14-[(heptan-2-yl)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-(heptan-2-ylamino)-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: 164264745
• PubChem CID: 16402455

理论计算性质

• Acid pKa: 15.216741
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.7563722
• LogD (pH = 7.4): 3.7739434
• Log P: 3.774172
• 摩尔折射率: 140.5509 cm^3
• 极化性: 53.17928 Å^3
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds