2-({2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl}sulfanyl)acetic acid

• ChemBase编号: 208035
• 分子式: C23H30O6S
• 平均质量: 434.5457
• 单一同位素质量: 434.17630968
• SMILES: [C@]12([C@@](C(=O)CSCC(=O)O)(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: OC(=O)CSCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C
• InChI: InChI=1S/C23H30O6S/c1-21-7-5-14(24)9-13(21)3-4-15-16-6-8-23(29,18(26)11-30-12-19(27)28)22(16,2)10-17(25)20(15)21/h5,7,9,15-17,20,25,29H,3-4,6,8,10-12H2,1-2H3,(H,27,28)/t15-,16-,17-,20+,21-,22-,23-/m0/s1
• InChIKey: QRLZYWAWVZEQOG-OSKMNGBNSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl}sulfanyl)acetic acid
• IUPAC传统名: ({2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-3,6-dien-14-yl]-2-oxoethyl}sulfanyl)acetic acid

登记号

• PubChem SID: 164263945
• PubChem CID: 16402048

理论计算性质

• Acid pKa: 3.9506552
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.31355122
• LogD (pH = 7.4): -1.3162258
• Log P: 1.8704621
• 摩尔折射率: 115.5035 cm^3
• 极化性: 44.71013 Å^3
• 极化表面积: 111.9 Å^2
• 可自由旋转的化学键: 5
• 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