methyl 2-({2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl}sulfanyl)acetate

• ChemBase编号: 207883
• 分子式: C24H34O5S
• 平均质量: 434.58876
• 单一同位素质量: 434.21269519
• SMILES: [C@]12([C@@](C(=O)CSCC(=O)OC)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: COC(=O)CSCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C24H34O5S/c1-22-9-6-16(25)12-15(22)4-5-17-18(22)7-10-23(2)19(17)8-11-24(23,28)20(26)13-30-14-21(27)29-3/h12,17-19,28H,4-11,13-14H2,1-3H3/t17-,18+,19+,22+,23+,24+/m1/s1
• InChIKey: SWMNJCHAFXNFGX-PDUMRIMRSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl}sulfanyl)acetate
• IUPAC传统名: methyl 2-({2-[(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl}sulfanyl)acetate

登记号

• PubChem SID: 164263793
• PubChem CID: 14333419

理论计算性质

• Acid pKa: 12.665424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3272974
• LogD (pH = 7.4): 3.327295
• Log P: 3.3272974
• 摩尔折射率: 117.5868 cm^3
• 极化性: 46.39189 Å^3
• 极化表面积: 80.67 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