4-(4-{2-[(1S,2R,10R,11S,14R,15S)-14-(acetyloxy)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethoxy}-4-oxobutanamido)-2-hydroxy-3,3-dimethylbutanoic acid

• ChemBase编号: 209786
• 分子式: C33H47NO10
• 平均质量: 617.72698
• 单一同位素质量: 617.31999671
• 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)OC(=O)C)C
• Canonical SMILES: O=C(NCC(C(C(=O)O)O)(C)C)CCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)OC(=O)C
• InChI: InChI=1S/C33H47NO10/c1-19(35)44-33(25(37)17-43-27(39)9-8-26(38)34-18-30(2,3)28(40)29(41)42)15-12-24-22-7-6-20-16-21(36)10-13-31(20,4)23(22)11-14-32(24,33)5/h16,22-24,28,40H,6-15,17-18H2,1-5H3,(H,34,38)(H,41,42)/t22-,23+,24+,28?,31+,32+,33+/m1/s1
• InChIKey: AAMAVZLXHPHUDQ-JONJXLEWSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{2-[(1S,2R,10R,11S,14R,15S)-14-(acetyloxy)-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-hydroxy-3,3-dimethylbutanoic acid
• IUPAC传统名: 4-(4-{2-[(1S,2R,10R,11S,14R,15S)-14-(acetyloxy)-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-hydroxy-3,3-dimethylbutanoic acid

登记号

• PubChem SID: 164265696
• PubChem CID: 16402955

理论计算性质

• Acid pKa: 3.6618085
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.9035211
• LogD (pH = 7.4): -0.5812205
• Log P: 2.7392507
• 摩尔折射率: 157.4696 cm^3
• 极化性: 62.50642 Å^3
• 极化表面积: 173.37 Å^2
• 可自由旋转的化学键: 13
• 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