(10S)-14-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-3,4,5-trimethoxy-10-(methylamino)tricyclo[9.5.0.02,7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one

• ChemBase编号: 184435
• 分子式: C28H36N2O4
• 平均质量: 464.59644
• 单一同位素质量: 464.26750764
• SMILES: c12c(cc(=O)c(cc2)NCCC2=CCCCC2)[C@H](CCc2c1c(c(c(c2)OC)OC)OC)NC
• Canonical SMILES: CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)NCCC1=CCCCC1)c(OC)c(c(c2)OC)OC
• InChI: InChI=1S/C28H36N2O4/c1-29-22-12-10-19-16-25(32-2)27(33-3)28(34-4)26(19)20-11-13-23(24(31)17-21(20)22)30-15-14-18-8-6-5-7-9-18/h8,11,13,16-17,22,29H,5-7,9-10,12,14-15H2,1-4H3,(H,30,31)/t22-/m0/s1
• InChIKey: ITMLPOYRIXADCV-QFIPXVFZSA-N

名称和登记号

名称

• IUPAC标准名: (10S)-14-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-3,4,5-trimethoxy-10-(methylamino)tricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one
• IUPAC传统名: (10S)-14-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-3,4,5-trimethoxy-10-(methylamino)tricyclo[9.5.0.0^2,^7]hexadeca-1(16),2,4,6,11,14-hexaen-13-one

登记号

• PubChem SID: 164240345
• PubChem CID: 6352266

理论计算性质

• Acid pKa: 17.079927
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.62470967
• LogD (pH = 7.4): 1.5816891
• Log P: 3.8336132
• 摩尔折射率: 139.6603 cm^3
• 极化性: 52.453293 Å^3
• 极化表面积: 68.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds