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-oxoethyl 3-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}propanoate

• ChemBase编号: 210567
• 分子式: C30H41N3O7
• 平均质量: 555.66244
• 单一同位素质量: 555.29445067
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCCc3nc[nH]c3)(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: O=C(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)NCCc1c[nH]cn1
• InChI: InChI=1S/C30H41N3O7/c1-28-10-7-20(34)13-18(28)3-4-21-22-8-11-30(39,29(22,2)14-23(35)27(21)28)24(36)16-40-26(38)6-5-25(37)32-12-9-19-15-31-17-33-19/h13,15,17,21-23,27,35,39H,3-12,14,16H2,1-2H3,(H,31,33)(H,32,37)/t21-,22-,23-,27+,28-,29-,30-/m0/s1
• InChIKey: HMUZKWHPGFTJTQ-KZRSSFNRSA-N

名称和登记号

名称

• IUPAC标准名: 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-oxoethyl 3-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}propanoate
• IUPAC传统名: 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-oxoethyl 3-{[2-(1H-imidazol-4-yl)ethyl]carbamoyl}propanoate

登记号

• PubChem SID: 164266477
• PubChem CID: 16403359

理论计算性质

• Acid pKa: 12.487724
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 0.093275666
• LogD (pH = 7.4): 0.8303463
• Log P: 0.8823758
• 摩尔折射率: 145.9083 cm^3
• 极化性: 57.149174 Å^3
• 极化表面积: 158.68 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: Derivatives & analogs of Natural Compounds