methyl 2-({2-[(2R,13R,15R)-13,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-13-yl]-2-oxoethyl}sulfanyl)acetate

• ChemBase编号: 184631
• 分子式: C24H34O6S
• 平均质量: 450.58816
• 单一同位素质量: 450.20760981
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC(=O)CC4)CC3)C)C(C2)O)C[C@@](C1)(C(=O)CSCC(=O)OC)O)C
• Canonical SMILES: COC(=O)CSCC(=O)[C@@]1(O)CC2[C@](C1)(C)CC(C1C2CCC2=CC(=O)CC[C@]12C)O
• InChI: InChI=1S/C24H34O6S/c1-22-10-18(26)21-16(5-4-14-8-15(25)6-7-23(14,21)2)17(22)9-24(29,13-22)19(27)11-31-12-20(28)30-3/h8,16-18,21,26,29H,4-7,9-13H2,1-3H3/t16?,17?,18?,21?,22-,23+,24-/m1/s1
• InChIKey: RSOVQQJKSMPCRP-VVQQXKETSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({2-[(2R,13R,15R)-13,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-13-yl]-2-oxoethyl}sulfanyl)acetate
• IUPAC传统名: methyl 2-({2-[(2R,13R,15R)-13,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-13-yl]-2-oxoethyl}sulfanyl)acetate

登记号

• PubChem SID: 164240541
• PubChem CID: 16396036

理论计算性质

• Acid pKa: 12.992005
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8626248
• LogD (pH = 7.4): 1.862624
• Log P: 1.8626251
• 摩尔折射率: 119.3333 cm^3
• 极化性: 47.0368 Å^3
• 极化表面积: 100.9 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