methyl (1S,2R,5S,10S,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-14-carboxylate

• ChemBase编号: 118963
• 分子式: C21H32O3
• 平均质量: 332.47698
• 单一同位素质量: 332.23514488
• SMILES: [C@@]12([C@H]([C@H]3[C@@H]([C@@]4(C(=CC3)C[C@H](CC4)O)C)CC2)CC[C@@H]1C(=O)OC)C
• Canonical SMILES: COC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O
• InChI: InChI=1S/C21H32O3/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h4,14-18,22H,5-12H2,1-3H3/t14-,15-,16-,17-,18+,20-,21-/m0/s1
• InChIKey: WGYHVQYXJNPQAA-WPWXJNKXSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1S,2R,5S,10S,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-14-carboxylate
• IUPAC传统名: methyl (1S,2R,5S,10S,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-ene-14-carboxylate
• 别名: (3S,8S,9S,10R,13S,14S,17S)-methyl 3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate

登记号

• PubChem SID: 162107297
• PubChem CID: 251868

理论计算性质

• Acid pKa: 18.20429
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3976269
• LogD (pH = 7.4): 3.3976269
• Log P: 3.3976269
• 摩尔折射率: 94.9747 cm^3
• 极化性: 37.633064 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true