2-[(2R,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl 3-{[3-(1H-imidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate

• ChemBase编号: 211280
• 分子式: C32H41N3O9
• 平均质量: 611.68264
• 单一同位素质量: 611.28427991
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NC(C(=O)OC)Cc3nc[nH]c3)(CCC1C1C([C@@]3(C(=CC(=O)CC3)CC1)C)C(=O)C2)O)C
• Canonical SMILES: COC(=O)C(Cc1c[nH]cn1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CCC2[C@]1(C)CC(=O)C1C2CCC2=CC(=O)CC[C@]12C
• InChI: InChI=1S/C32H41N3O9/c1-30-10-8-20(36)12-18(30)4-5-21-22-9-11-32(42,31(22,2)14-24(37)28(21)30)25(38)16-44-27(40)7-6-26(39)35-23(29(41)43-3)13-19-15-33-17-34-19/h12,15,17,21-23,28,42H,4-11,13-14,16H2,1-3H3,(H,33,34)(H,35,39)/t21?,22?,23?,28?,30-,31-,32-/m0/s1
• InChIKey: SDQKOBBVHBDGSU-LGEFJHBWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-{[3-(1H-imidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate
• IUPAC传统名: 2-[(2R,14R,15S)-14-hydroxy-2,15-dimethyl-5,17-dioxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl]-2-oxoethyl 3-{[3-(1H-imidazol-4-yl)-1-methoxy-1-oxopropan-2-yl]carbamoyl}propanoate

登记号

• PubChem SID: 164267190
• PubChem CID: 16403769

理论计算性质

• Acid pKa: 11.670182
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 0.32177186
• LogD (pH = 7.4): 1.0535189
• Log P: 1.1037236
• 摩尔折射率: 155.5821 cm^3
• 极化性: 61.12028 Å^3
• 极化表面积: 181.82 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