(1S,2R,5S,7S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadecan-8-one

• ChemBase编号: 134184
• 分子式: C27H46O2
• 平均质量: 402.65294
• 单一同位素质量: 402.34978071
• SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC(=O)[C@@H]2[C@@]1(CC[C@@H](C2)O)C)C
• Canonical SMILES: CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@@H]2[C@]1(C)CC[C@@H](C2)O)C)C
• InChI: InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,26-,27-/m1/s1
• InChIKey: JQMQKOQOLPGBBE-ZNCJEFCDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,5S,7S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-8-one
• IUPAC传统名: (1S,2R,5S,7S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-8-one
• 别名: 3β-Hydroxy-5α-cholestan-6-one; 5α-Cholestan-3β-ol-6-one; 6-Ketocholestanol

登记号

• CAS号: 1175-06-0
• EC号: 214-640-5
• MDL号: MFCD00003572
• PubChem SID: 162228461; 24896203
• PubChem CID: 102008

理论计算性质

• Acid pKa: 15.234293
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.595218
• LogD (pH = 7.4): 6.595218
• Log P: 6.595218
• 摩尔折射率: 120.4338 cm^3
• 极化性: 48.252293 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 5
• 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