(1S,2R,10S,11S,14R,15S,17S)-14-[2-(tert-butylsulfanyl)acetyl]-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one

• ChemBase编号: 207893
• 分子式: C25H36O4S
• 平均质量: 432.61594
• 单一同位素质量: 432.23343063
• SMILES: [C@]12([C@@](C(=O)CSC(C)(C)C)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)C=C3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)CSC(C)(C)C)C)C
• InChI: InChI=1S/C25H36O4S/c1-22(2,3)30-14-20(28)25(29)11-9-18-17-7-6-15-12-16(26)8-10-23(15,4)21(17)19(27)13-24(18,25)5/h8,10,12,17-19,21,27,29H,6-7,9,11,13-14H2,1-5H3/t17-,18-,19-,21+,23-,24-,25-/m0/s1
• InChIKey: FOCRXWDRYSGWEY-ZDNLTBNJSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10S,11S,14R,15S,17S)-14-[2-(tert-butylsulfanyl)acetyl]-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one
• IUPAC传统名: (1S,2R,10S,11S,14R,15S,17S)-14-[2-(tert-butylsulfanyl)acetyl]-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-5-one

登记号

• PubChem SID: 164263803
• PubChem CID: 16401977

理论计算性质

• Acid pKa: 12.658312
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4464383
• LogD (pH = 7.4): 3.446436
• Log P: 3.4464383
• 摩尔折射率: 123.2245 cm^3
• 极化性: 47.82621 Å^3
• 极化表面积: 74.6 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: Rare Derivatives of Natural Compounds