methyl 2-[2-({[(2R,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(1H-indol-3-yl)propanoate

• ChemBase编号: 187921
• 分子式: C35H45N3O6
• 平均质量: 603.7483
• 单一同位素质量: 603.33083618
• SMILES: [C@]12([C@](CCC1C1C([C@@]3(C(=C/C(=N\OCC(=O)NC(C(=O)OC)Cc4c[nH]c5c4cccc5)/CC3)CC1)C)CC2)(C(=O)C)O)C
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)CO/N=C\1/CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@]2(O)C(=O)C)C)C
• InChI: InChI=1S/C35H45N3O6/c1-21(39)35(42)16-13-28-26-10-9-23-18-24(11-14-33(23,2)27(26)12-15-34(28,35)3)38-44-20-31(40)37-30(32(41)43-4)17-22-19-36-29-8-6-5-7-25(22)29/h5-8,18-19,26-28,30,36,42H,9-17,20H2,1-4H3,(H,37,40)/t26?,27?,28?,30?,33-,34-,35-/m0/s1
• InChIKey: OMHBBCVPUBKOQK-FJXLPDFXSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2-({[(2R,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(1H-indol-3-yl)propanoate
• IUPAC传统名: methyl 2-[2-({[(2R,14R,15S)-14-acetyl-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-ylidene]amino}oxy)acetamido]-3-(1H-indol-3-yl)propanoate

登记号

• PubChem SID: 164243831
• PubChem CID: 71753118

理论计算性质

• Acid pKa: 12.060803
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.62508
• LogD (pH = 7.4): 4.630982
• Log P: 4.6310663
• 摩尔折射率: 166.2659 cm^3
• 极化性: 66.18123 Å^3
• 极化表面积: 130.08 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

• 简要说明: Z/E & Diastereomers
• 分类: Derivatives & analogs of Natural Compounds