(1S,2R,10S,11S,14R,15S,17S)-14-(2-{[(ethylsulfanyl)methanethioyl]sulfanyl}acetyl)-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

• ChemBase编号: 209538
• 分子式: C24H34O4S3
• 平均质量: 482.71936
• 单一同位素质量: 482.16192257
• SMILES: [C@]12([C@@](C(=O)CSC(=S)SCC)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: CCSC(=S)SCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C24H34O4S3/c1-4-30-21(29)31-13-19(27)24(28)10-8-17-16-6-5-14-11-15(25)7-9-22(14,2)20(16)18(26)12-23(17,24)3/h11,16-18,20,26,28H,4-10,12-13H2,1-3H3/t16-,17-,18-,20+,22-,23-,24-/m0/s1
• InChIKey: DCORKRHWPIQKNU-ZJUZSDNKSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,10S,11S,14R,15S,17S)-14-(2-{[(ethylsulfanyl)methanethioyl]sulfanyl}acetyl)-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one
• IUPAC传统名: (1S,2R,10S,11S,14R,15S,17S)-14-(2-{[(ethylsulfanyl)methanethioyl]sulfanyl}acetyl)-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-5-one

登记号

• PubChem SID: 164265448
• PubChem CID: 16402830

理论计算性质

• Acid pKa: 12.657446
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.676408
• LogD (pH = 7.4): 4.6764054
• Log P: 4.676408
• 摩尔折射率: 133.7028 cm^3
• 极化性: 52.787716 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 6
• 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