[(1R,2R,5S,8R,10R,14R,17S)-17-(acetyloxy)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl 3-(hydrazinecarbonyl)propanoate

• ChemBase编号: 203711
• 分子式: C36H58N2O5
• 平均质量: 598.85612
• 单一同位素质量: 598.43457297
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C([C@@H](OC(=O)C)CC4)(C)C)CC3)C)CC[C@@H]1C1[C@@](CC2)(CC[C@H]1C(=C)C)COC(=O)CCC(=O)NN)C)C
• Canonical SMILES: NNC(=O)CCC(=O)OC[C@@]12CC[C@H](C2[C@@H]2[C@](CC1)(C)[C@]1(C)CCC3[C@](C1CC2)(C)CC[C@@H](C3(C)C)OC(=O)C)C(=C)C
• InChI: InChI=1S/C36H58N2O5/c1-22(2)24-13-18-36(21-42-30(41)12-11-29(40)38-37)20-19-34(7)25(31(24)36)9-10-27-33(6)16-15-28(43-23(3)39)32(4,5)26(33)14-17-35(27,34)8/h24-28,31H,1,9-21,37H2,2-8H3,(H,38,40)/t24-,25+,26?,27?,28-,31?,33-,34+,35+,36+/m0/s1
• InChIKey: PKAPKLCGHVIAEA-OSPVEJSTSA-N

名称和登记号

名称

• IUPAC标准名: [(1R,2R,5S,8R,10R,14R,17S)-17-(acetyloxy)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-5-yl]methyl 3-(hydrazinecarbonyl)propanoate
• IUPAC传统名: [(1R,2R,5S,8R,10R,14R,17S)-17-(acetyloxy)-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosan-5-yl]methyl 3-(hydrazinecarbonyl)propanoate

登记号

• PubChem SID: 164259621
• PubChem CID: 16400883

理论计算性质

• Acid pKa: 12.655119
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.768422
• LogD (pH = 7.4): 5.770936
• Log P: 5.770971
• 摩尔折射率: 168.1856 cm^3
• 极化性: 67.31218 Å^3
• 极化表面积: 107.72 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