4-[(4-{2-[(1S,2R,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethoxy}-4-oxobutanamido)methyl]benzoic acid

• ChemBase编号: 208805
• 分子式: C33H39NO9
• 平均质量: 593.66406
• 单一同位素质量: 593.26248183
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCc3ccc(C(=O)O)cc3)(CC[C@H]1[C@H]1[C@@H]([C@@]3(C(=CC(=O)C=C3)CC1)C)[C@H](C2)O)O)C
• Canonical SMILES: O=C(NCc1ccc(cc1)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)C=C[C@]12C
• InChI: InChI=1S/C33H39NO9/c1-31-13-11-22(35)15-21(31)7-8-23-24-12-14-33(42,32(24,2)16-25(36)29(23)31)26(37)18-43-28(39)10-9-27(38)34-17-19-3-5-20(6-4-19)30(40)41/h3-6,11,13,15,23-25,29,36,42H,7-10,12,14,16-18H2,1-2H3,(H,34,38)(H,40,41)/t23-,24-,25-,29+,31-,32-,33-/m0/s1
• InChIKey: YJMJOHNBMDLHMO-CBFGIIHWSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(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]heptadeca-3,6-dien-14-yl]-2-oxoethoxy}-4-oxobutanamido)methyl]benzoic acid
• IUPAC传统名: 4-[(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]heptadeca-3,6-dien-14-yl]-2-oxoethoxy}-4-oxobutanamido)methyl]benzoic acid

登记号

• PubChem SID: 164264715
• PubChem CID: 16402438

理论计算性质

• Acid pKa: 4.06523
• 质子受体: 8
• 质子供体: 4
• LogD (pH = 5.5): 0.8908013
• LogD (pH = 7.4): -0.7827052
• Log P: 2.3377676
• 摩尔折射率: 157.1258 cm^3
• 极化性: 60.57808 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: Rare Derivatives of Natural Compounds