(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol

• ChemBase编号: 306009
• 分子式: C30H52O
• 平均质量: 428.73328
• 单一同位素质量: 428.40181628
• SMILES: C1[C@@H](C([C@H]2[C@]3(C1)[C@]1([C@@H](CC2)[C@]2([C@](CC1)([C@H](CC2)[C@H](C)CCCC(C)C)C)C)C3)(C)C)O
• Canonical SMILES: CC(CCC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC[C@@]13[C@H]2CC[C@@H]2[C@]3(C1)CC[C@@H](C2(C)C)O)C)C)C
• InChI: InChI=1S/C30H52O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h20-25,31H,8-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1
• InChIKey: YABASAWVVRQMEU-YBXTVTTCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-6-ol
• IUPAC传统名: (1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]pentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-6-ol
• 别名: Cycloartanol

登记号

• CAS号: 4657-58-3

理论计算性质

• Acid pKa: 19.489408
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 7.953242
• LogD (pH = 7.4): 7.953242
• Log P: 7.953242
• 摩尔折射率: 131.1832 cm^3
• 极化性: 53.01224 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder

产品相关信息

• 纯度: 97.5