2-(4-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-2-phenylacetic acid

• ChemBase编号: 208787
• 分子式: C33H41NO9
• 平均质量: 595.67994
• 单一同位素质量: 595.2781319
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)O)c3ccccc3)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)CC3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: O=C(NC(c1ccccc1)C(=O)O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C33H41NO9/c1-31-14-12-21(35)16-20(31)8-9-22-23-13-15-33(42,32(23,2)17-24(36)28(22)31)25(37)18-43-27(39)11-10-26(38)34-29(30(40)41)19-6-4-3-5-7-19/h3-7,16,22-24,28-29,36,42H,8-15,17-18H2,1-2H3,(H,34,38)(H,40,41)/t22-,23-,24-,28+,29?,31-,32-,33-/m0/s1
• InChIKey: LJDZMIKZXAGKFP-FBEXXVPCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{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]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-2-phenylacetic acid
• IUPAC传统名: (4-{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]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)(phenyl)acetic acid

登记号

• PubChem SID: 164264697
• PubChem CID: 16402429

理论计算性质

• Acid pKa: 3.5951753
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 0.47228783
• LogD (pH = 7.4): -0.97242105
• Log P: 2.3723009
• 摩尔折射率: 154.6062 cm^3
• 极化性: 60.852695 Å^3
• 极化表面积: 167.3 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