(1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl (2S,5R,15S)-2,15-dimethyl-14-octyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl (2E)-2,3-dimethylbut-2-enedioate

• ChemBase编号: 208511
• 分子式: C60H96O4
• 平均质量: 881.40184
• 单一同位素质量: 880.73086155
• SMILES: [C@@]12(C(=CC[C@@H]3[C@@H]1CC[C@]1([C@H]3CC[C@@H]1CCCCCCCC)C)C[C@@H](OC(=O)/C(=C(/C(=O)O[C@H]1CC3=CCC4C([C@@]3(CC1)C)CC[C@@]1(C4CCC1CCCCCCCC)C)\C)/C)CC2)C
• Canonical SMILES: CCCCCCCCC1CCC2[C@@]1(C)CCC1C2CC=C2[C@@]1(C)CC[C@H](C2)OC(=O)/C(=C(/C(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2CCCCCCCC)C)C1)C)\C)/C
• InChI: InChI=1S/C60H96O4/c1-9-11-13-15-17-19-21-43-25-29-51-49-27-23-45-39-47(31-35-59(45,7)53(49)33-37-57(43,51)5)63-55(61)41(3)42(4)56(62)64-48-32-36-60(8)46(40-48)24-28-50-52-30-26-44(22-20-18-16-14-12-10-2)58(52,6)38-34-54(50)60/h23-24,43-44,47-54H,9-22,25-40H2,1-8H3/b42-41+/t43-,44?,47-,48+,49-,50?,51-,52?,53-,54?,57+,58-,59-,60+/m0/s1
• InChIKey: LMRLDJDATYPZAG-WSMUNJTRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl (2S,5R,15S)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl (2E)-2,3-dimethylbut-2-enedioate
• IUPAC传统名: (1S,2R,5S,10S,11S,14S,15R)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl (2S,5R,15S)-2,15-dimethyl-14-octyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl (2E)-2,3-dimethylbut-2-enedioate

登记号

• PubChem SID: 164264421
• PubChem CID: 16402285

理论计算性质

• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 17.401772
• LogD (pH = 7.4): 17.401772
• Log P: 17.401772
• 摩尔折射率: 267.7794 cm^3
• 极化性: 106.278046 Å^3

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds