(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 butanoate

• ChemBase编号: 186151
• 分子式: C33H51NO4
• 平均质量: 525.76234
• 单一同位素质量: 525.38180912
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(OC(=O)CCC)CC4)C)CC2)CC2C1C(=C(O2)CCC(CNC(=O)C)C)C)C
• Canonical SMILES: CCCC(=O)OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3CC3C2C(=C(O3)CCC(CNC(=O)C)C)C)C)C1)C
• InChI: InChI=1S/C33H51NO4/c1-7-8-30(36)37-24-13-15-32(5)23(17-24)10-11-25-26(32)14-16-33(6)27(25)18-29-31(33)21(3)28(38-29)12-9-20(2)19-34-22(4)35/h10,20,24-27,29,31H,7-9,11-19H2,1-6H3,(H,34,35)/t20?,24?,25?,26?,27?,29?,31?,32-,33-/m0/s1
• InChIKey: SMPPPRHWBUFDHD-VKBXOHKNSA-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 butanoate
• 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 butanoate

登记号

• PubChem SID: 164242061
• PubChem CID: 16396490

理论计算性质

• Acid pKa: 16.018911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.142664
• LogD (pH = 7.4): 5.142665
• Log P: 5.142665
• 摩尔折射率: 152.9276 cm^3
• 极化性: 60.04619 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 9
• 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