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)-3-methylpentanoic acid

• ChemBase编号: 209101
• 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)NC(C(=O)O)C(CC)C)(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: CCC(C(C(=O)O)NC(=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)C
• InChI: InChI=1S/C31H45NO9/c1-5-17(2)27(28(38)39)32-24(36)8-9-25(37)41-16-23(35)31(40)13-11-21-20-7-6-18-14-19(33)10-12-29(18,3)26(20)22(34)15-30(21,31)4/h14,17,20-22,26-27,34,40H,5-13,15-16H2,1-4H3,(H,32,36)(H,38,39)/t17?,20-,21-,22-,26+,27?,29-,30-,31-/m0/s1
• InChIKey: MMWQEYZXQLVYHN-KMCHTHBJSA-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)-3-methylpentanoic acid
• IUPAC传统名: 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)-3-methylpentanoic acid

登记号

• PubChem SID: 164265011
• PubChem CID: 16402603

理论计算性质

• Acid pKa: 3.8335135
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 0.6668604
• LogD (pH = 7.4): -0.90997577
• Log P: 2.3366995
• 摩尔折射率: 148.3388 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

• 分类: Derivatives & analogs of Natural Compounds