2-hydroxy-4-(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)-3,3-dimethylbutanoic acid

• ChemBase编号: 210552
• 分子式: C31H45NO9
• 平均质量: 575.6903
• 单一同位素质量: 575.30943203
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCC(C(C(=O)O)O)(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(NCC(C(C(=O)O)O)(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/C31H45NO9/c1-28(2,26(37)27(38)39)17-32-24(35)7-8-25(36)41-16-23(34)31(40)14-11-22-20-6-5-18-15-19(33)9-12-29(18,3)21(20)10-13-30(22,31)4/h15,20-22,26,37,40H,5-14,16-17H2,1-4H3,(H,32,35)(H,38,39)/t20-,21+,22+,26?,29+,30+,31+/m1/s1
• InChIKey: MMZHKHGTQIESKL-XTUZFYANSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-(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)-3,3-dimethylbutanoic acid
• IUPAC传统名: 2-hydroxy-4-(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)-3,3-dimethylbutanoic acid

登记号

• PubChem SID: 164266462
• PubChem CID: 16403351

理论计算性质

• Acid pKa: 3.6618085
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 0.46239564
• LogD (pH = 7.4): -1.0223485
• Log P: 2.2981253
• 摩尔折射率: 148.3181 cm^3
• 极化性: 58.65453 Å^3
• 极化表面积: 167.3 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds