(2R,7R,15S)-8-chloro-7-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl acetate

• ChemBase编号: 183604
• 分子式: C21H31ClO4
• 平均质量: 382.92144
• 单一同位素质量: 382.19108715
• SMILES: [C@@]12([C@@](C(CC3C1CC[C@]1(C3CCC1=O)C)Cl)(CC(OC(=O)C)CC2)O)C
• Canonical SMILES: CC(=O)OC1CC[C@]2([C@@](C1)(O)C(Cl)CC1C2CC[C@]2(C1CCC2=O)C)C
• InChI: InChI=1S/C21H31ClO4/c1-12(23)26-13-6-9-20(3)16-7-8-19(2)15(4-5-18(19)24)14(16)10-17(22)21(20,25)11-13/h13-17,25H,4-11H2,1-3H3/t13?,14?,15?,16?,17?,19-,20+,21-/m0/s1
• InChIKey: DNJABCBTMIQRHM-VOIYMRFPSA-N

名称和登记号

名称

• IUPAC标准名: (2R,7R,15S)-8-chloro-7-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate
• IUPAC传统名: (2R,7R,15S)-8-chloro-7-hydroxy-2,15-dimethyl-14-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl acetate

登记号

• PubChem SID: 164239514
• PubChem CID: 16395749

理论计算性质

• Acid pKa: 13.416572
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2560043
• LogD (pH = 7.4): 3.256004
• Log P: 3.2560043
• 摩尔折射率: 98.8574 cm^3
• 极化性: 39.810627 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds