(1S,2S,5S,10R,11S,14E,15S)-14-{2-[(1S,2S,5S,10R,11S,14Z,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-ylidene]hydrazin-1-ylidene}-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-ol

• ChemBase编号: 208711
• 分子式: C38H60N2O2
• 平均质量: 576.8952
• 单一同位素质量: 576.46547917
• SMILES: [C@]12([C@@H]3[C@H]([C@H]4[C@@](/C(=N\N=C/5\[C@@]6([C@H]([C@H]7[C@@H]([C@@]8(C(CC7)C[C@H](CC8)O)C)CC6)CC5)C)/CC4)(CC3)C)CCC1C[C@H](CC2)O)C
• Canonical SMILES: O[C@H]1CC[C@]2(C(C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC/C/2=N\N=C/1\CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CC[C@@H](C2)O)C)C
• InChI: InChI=1S/C38H60N2O2/c1-35-17-13-25(41)21-23(35)5-7-27-29-9-11-33(37(29,3)19-15-31(27)35)39-40-34-12-10-30-28-8-6-24-22-26(42)14-18-36(24,2)32(28)16-20-38(30,34)4/h23-32,41-42H,5-22H2,1-4H3/b39-33-,40-34+/t23?,24?,25-,26-,27-,28-,29-,30-,31-,32-,35-,36-,37-,38-/m0/s1
• InChIKey: SZJMBFDWIKYQBS-KTILFLEYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S,5S,10R,11S,14E,15S)-14-{2-[(1S,2S,5S,10R,11S,14Z,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ylidene]hydrazin-1-ylidene}-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ol
• IUPAC传统名: (1S,2S,5S,10R,11S,14E,15S)-14-{2-[(1S,2S,5S,10R,11S,14Z,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-ylidene]hydrazin-1-ylidene}-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-ol

登记号

• PubChem SID: 164264621
• PubChem CID: 16402385

理论计算性质

• Acid pKa: 18.296396
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 7.603331
• LogD (pH = 7.4): 7.603331
• Log P: 7.603331
• 摩尔折射率: 170.132 cm^3
• 极化性: 67.5909 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 1
• 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