(2R,2'R,9'R,15'S)-9'-(acetylsulfanyl)-2',15'-dimethylspiro[oxetane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-6'-en-5'-one

• ChemBase编号: 183073
• 分子式: C23H32O3S
• 平均质量: 388.56338
• 单一同位素质量: 388.20721588
• SMILES: [C@@]12(C(=CC(=O)CC2)C[C@H](C2C1CC[C@]1(C2CC[C@@]21OCC2)C)SC(=O)C)C
• Canonical SMILES: CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2(C2C1C1CC[C@]3([C@]1(CC2)C)CCO3)C
• InChI: InChI=1S/C23H32O3S/c1-14(24)27-19-13-15-12-16(25)4-7-21(15,2)17-5-8-22(3)18(20(17)19)6-9-23(22)10-11-26-23/h12,17-20H,4-11,13H2,1-3H3/t17?,18?,19-,20?,21+,22+,23-/m1/s1
• InChIKey: QICBLZXMSFTNCM-GJXJMVOTSA-N

名称和登记号

名称

• IUPAC标准名: (2R,2'R,9'R,15'S)-9'-(acetylsulfanyl)-2',15'-dimethylspiro[oxetane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6'-en-5'-one
• IUPAC传统名: (2R,2'R,9'R,15'S)-9'-(acetylsulfanyl)-2',15'-dimethylspiro[oxetane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6'-en-5'-one

登记号

• PubChem SID: 164238983
• PubChem CID: 16395609

理论计算性质

• Acid pKa: 18.00609
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5001874
• LogD (pH = 7.4): 3.5001874
• Log P: 3.5001874
• 摩尔折射率: 109.1051 cm^3
• 极化性: 43.145023 Å^3
• 极化表面积: 43.37 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: Rare Derivatives of Natural Compounds