(9S,13R)-6-(4-acetamido-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl 4-methylpentanoate

• ChemBase编号: 190637
• 分子式: C35H55NO4
• 平均质量: 553.8155
• 单一同位素质量: 553.41310925
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(OC(=O)CCC(C)C)CC4)C)CC2)CC2C1C(=C(O2)CCC(CNC(=O)C)C)C)C
• Canonical SMILES: CC(CCC1=C(C)C2C(O1)CC1[C@]2(C)CCC2C1CC=C1[C@]2(C)CCC(C1)OC(=O)CCC(C)C)CNC(=O)C
• InChI: InChI=1S/C35H55NO4/c1-21(2)8-13-32(38)39-26-14-16-34(6)25(18-26)10-11-27-28(34)15-17-35(7)29(27)19-31-33(35)23(4)30(40-31)12-9-22(3)20-36-24(5)37/h10,21-22,26-29,31,33H,8-9,11-20H2,1-7H3,(H,36,37)/t22?,26?,27?,28?,29?,31?,33?,34-,35-/m0/s1
• InChIKey: ZBSYSDJYMWIJFZ-MCYIPGGUSA-N

名称和登记号

名称

• IUPAC标准名: (9S,13R)-6-(4-acetamido-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-6,18-dien-16-yl 4-methylpentanoate
• IUPAC传统名: (9S,13R)-6-(4-acetamido-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.0^2,^9.0^4,^8.0^1^3,^1^8]icosa-6,18-dien-16-yl 4-methylpentanoate

登记号

• PubChem SID: 164246547
• PubChem CID: 16397573

理论计算性质

• Acid pKa: 16.018911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.874252
• LogD (pH = 7.4): 5.8742523
• Log P: 5.8742523
• 摩尔折射率: 162.0772 cm^3
• 极化性: 63.73162 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 10
• 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