(9S,13S,18S)-6-(4-acetamido-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-6-en-16-yl acetate

• ChemBase编号: 182354
• 分子式: C31H49NO4
• 平均质量: 499.72506
• 单一同位素质量: 499.36615905
• SMILES: [C@@]12(C(C3C([C@@]4([C@H](CC(OC(=O)C)CC4)CC3)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[C@@H]1[C@]2(C)CCC(C1)OC(=O)C)CNC(=O)C
• InChI: InChI=1S/C31H49NO4/c1-18(17-32-20(3)33)7-10-27-19(2)29-28(36-27)16-26-24-9-8-22-15-23(35-21(4)34)11-13-30(22,5)25(24)12-14-31(26,29)6/h18,22-26,28-29H,7-17H2,1-6H3,(H,32,33)/t18?,22-,23?,24?,25?,26?,28?,29?,30-,31-/m0/s1
• InChIKey: NNRLQJLRICHBII-FWVIVEMUSA-N

名称和登记号

名称

• IUPAC标准名: (9S,13S,18S)-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]icos-6-en-16-yl acetate
• IUPAC传统名: (9S,13S,18S)-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]icos-6-en-16-yl acetate

登记号

• PubChem SID: 164238264
• PubChem CID: 16395426

理论计算性质

• Acid pKa: 16.018911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.403139
• LogD (pH = 7.4): 4.4031396
• Log P: 4.4031396
• 摩尔折射率: 142.8497 cm^3
• 极化性: 56.602974 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 7
• 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