(1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-yl heptanoate

• ChemBase编号: 146957
• 分子式: C34H58O2
• 平均质量: 498.82312
• 单一同位素质量: 498.4436811
• SMILES: CCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C
• Canonical SMILES: CCCCCCC(=O)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C
• InChI: InChI=1S/C34H58O2/c1-7-8-9-10-14-32(35)36-27-19-21-33(5)26(23-27)15-16-28-30-18-17-29(25(4)13-11-12-24(2)3)34(30,6)22-20-31(28)33/h15,24-25,27-31H,7-14,16-23H2,1-6H3/t25-,27+,28+,29-,30+,31+,33+,34-/m1/s1
• InChIKey: KXWDMNPRHKRGKB-DYQRUOQXSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl heptanoate
• IUPAC传统名: (1S,2R,5S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-yl heptanoate
• 别名: 3β-羟基-5-胆甾烯 3-庚酸酯; 5-胆甾烯-3β-醇 3-庚酸酯; 胆固醇庚酸酯; Cholesteryl enanthate; 3β-Hydroxy-5-cholestene 3-heptanoate; 5-Cholesten-3β-ol 3-heptanoate; Cholesteryl heptanoate

登记号

• CAS号: 1182-07-6
• EC号: 214-654-1
• MDL号: MFCD00003641
• PubChem SID: 162241149
• PubChem CID: 102014

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 10.0328245
• LogD (pH = 7.4): 10.0328245
• Log P: 10.0328245
• 摩尔折射率: 152.7989 cm^3
• 极化性: 61.008537 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C34H58O2