3-[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)ethyl]-5-methoxy-1H-indole-2-carboxylic acid

• ChemBase编号: 208765
• 分子式: C37H46N2O10
• 平均质量: 678.76854
• 单一同位素质量: 678.31524568
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCc3c([nH]c4c3cc(cc4)OC)C(=O)O)(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: COc1ccc2c(c1)c(CCNC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]3[C@]1(C)C[C@H](O)[C@H]1[C@H]3CCC3=CC(=O)CC[C@]13C)c([nH]2)C(=O)O
• InChI: InChI=1S/C37H46N2O10/c1-35-13-10-21(40)16-20(35)4-6-24-26-11-14-37(47,36(26,2)18-28(41)32(24)35)29(42)19-49-31(44)9-8-30(43)38-15-12-23-25-17-22(48-3)5-7-27(25)39-33(23)34(45)46/h5,7,16-17,24,26,28,32,39,41,47H,4,6,8-15,18-19H2,1-3H3,(H,38,43)(H,45,46)/t24-,26-,28-,32+,35-,36-,37-/m0/s1
• InChIKey: IDYPHOUSCUFIAJ-JIDXOOBHSA-N

名称和登记号

名称

• IUPAC标准名: 3-[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)ethyl]-5-methoxy-1H-indole-2-carboxylic acid
• IUPAC传统名: 3-[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)ethyl]-5-methoxy-1H-indole-2-carboxylic acid

登记号

• PubChem SID: 164264675
• PubChem CID: 16402416

理论计算性质

• Acid pKa: 3.5816417
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): 0.5766283
• LogD (pH = 7.4): -0.8596639
• Log P: 2.4896972
• 摩尔折射率: 178.2147 cm^3
• 极化性: 70.373146 Å^3
• 极化表面积: 192.32 Å^2
• 可自由旋转的化学键: 12
• 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