2-(4-{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-oxoethoxy}-4-oxobutanamido)-3-methylbutanoic acid

• ChemBase编号: 209338
• 分子式: C30H43NO8
• 平均质量: 545.66432
• 单一同位素质量: 545.29886734
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)O)C(C)C)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)CC2)O)C
• Canonical SMILES: O=C(NC(C(=O)O)C(C)C)CCC(=O)OCC(=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/C30H43NO8/c1-17(2)26(27(36)37)31-24(34)7-8-25(35)39-16-23(33)30(38)14-11-22-20-6-5-18-15-19(32)9-12-28(18,3)21(20)10-13-29(22,30)4/h15,17,20-22,26,38H,5-14,16H2,1-4H3,(H,31,34)(H,36,37)/t20-,21+,22+,26?,28+,29+,30+/m1/s1
• InChIKey: CRHSQDHXTUIYLY-TVBMXRIHSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{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-oxoethoxy}-4-oxobutanamido)-3-methylbutanoic acid
• IUPAC传统名: 2-(4-{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-oxoethoxy}-4-oxobutanamido)-3-methylbutanoic acid

登记号

• PubChem SID: 164265248
• PubChem CID: 16402726

理论计算性质

• Acid pKa: 3.7589414
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 1.4590305
• LogD (pH = 7.4): -0.07986723
• Log P: 3.2008955
• 摩尔折射率: 142.1453 cm^3
• 极化性: 56.164116 Å^3
• 极化表面积: 147.07 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds