(2R,2'R,9'R,15'S)-9'-(acetylsulfanyl)-2',15'-dimethyl-5-oxospiro[oxolane-2,14'-tetracyclo[8.7.0.02,7.011,15]heptadecan]-6'-en-5'-yl acetate

• ChemBase编号: 190370
• 分子式: C26H36O5S
• 平均质量: 460.62604
• 单一同位素质量: 460.22834525
• SMILES: [C@@]12(C(=CC(OC(=O)C)CC2)C[C@H](C2C1CC[C@]1(C2CC[C@@]21OC(=O)CC2)C)SC(=O)C)C
• Canonical SMILES: CC(=O)OC1CC[C@]2(C(=C1)C[C@H](C1C2CC[C@]2(C1CC[C@]12CCC(=O)O1)C)SC(=O)C)C
• InChI: InChI=1S/C26H36O5S/c1-15(27)30-18-5-9-24(3)17(13-18)14-21(32-16(2)28)23-19(24)6-10-25(4)20(23)7-11-26(25)12-8-22(29)31-26/h13,18-21,23H,5-12,14H2,1-4H3/t18?,19?,20?,21-,23?,24+,25+,26-/m1/s1
• InChIKey: VOVJBCRTCDHDSH-UFCFHBMWSA-N

名称和登记号

名称

• IUPAC标准名: (2R,2'R,9'R,15'S)-9'-(acetylsulfanyl)-2',15'-dimethyl-5-oxospiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6'-en-5'-yl acetate
• IUPAC传统名: (2R,2'R,9'R,15'S)-9'-(acetylsulfanyl)-2',15'-dimethyl-5-oxospiro[oxolane-2,14'-tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan]-6'-en-5'-yl acetate

登记号

• PubChem SID: 164246280
• PubChem CID: 16397512

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6665416
• LogD (pH = 7.4): 3.6665416
• Log P: 3.6665416
• 摩尔折射率: 123.5532 cm^3
• 极化性: 49.451145 Å^3
• 极化表面积: 69.67 Å^2
• 可自由旋转的化学键: 4
• 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