(1S,2S,4S,8S,9S,12S,13R,16R)-6-[(3S)-4-acetamido-3-methylbutyl]-4-ethyl-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-16-yl butanoate

• ChemBase编号: 209155
• 分子式: C35H55NO4
• 平均质量: 553.8155
• 单一同位素质量: 553.41310925
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@H](OC(=O)CCC)CC4)C)CC2)C[C@]2([C@@H]1C(=C(O2)CC[C@@H](CNC(=O)C)C)C)CC)C
• Canonical SMILES: CCCC(=O)O[C@@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3C[C@]3([C@@H]2C(=C(O3)CC[C@@H](CNC(=O)C)C)C)CC)C)C1)C
• InChI: InChI=1S/C35H55NO4/c1-8-10-31(38)39-26-15-17-33(6)25(19-26)12-13-27-28(33)16-18-34(7)29(27)20-35(9-2)32(34)23(4)30(40-35)14-11-22(3)21-36-24(5)37/h12,22,26-29,32H,8-11,13-21H2,1-7H3,(H,36,37)/t22-,26+,27+,28-,29-,32+,33-,34-,35-/m0/s1
• InChIKey: NKLIUXNBHJPGOG-PXBKTXFPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,4S,8S,9S,12S,13R,16R)-6-[(3S)-4-acetamido-3-methylbutyl]-4-ethyl-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 butanoate
• IUPAC传统名: (1S,2S,4S,8S,9S,12S,13R,16R)-6-[(3S)-4-acetamido-3-methylbutyl]-4-ethyl-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 butanoate

登记号

• PubChem SID: 164265065
• PubChem CID: 16402634

理论计算性质

• Acid pKa: 16.0917
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.945763
• LogD (pH = 7.4): 5.9457636
• Log P: 5.9457636
• 摩尔折射率: 162.0898 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