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-oxoethyl 2-{[(tert-butoxy)carbonyl]amino}acetate

• ChemBase编号: 208489
• 分子式: C28H39NO8
• 平均质量: 517.61116
• 单一同位素质量: 517.26756721
• SMILES: [C@]12([C@@](C(=O)COC(=O)CNC(=O)OC(C)(C)C)(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(CNC(=O)OC(C)(C)C)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/C28H39NO8/c1-25(2,3)37-24(34)29-14-22(33)36-15-21(32)28(35)11-9-19-18-7-6-16-12-17(30)8-10-26(16,4)23(18)20(31)13-27(19,28)5/h8,10,12,18-20,23,31,35H,6-7,9,11,13-15H2,1-5H3,(H,29,34)/t18-,19-,20-,23+,26-,27-,28-/m0/s1
• InChIKey: IACALMMWQADCHJ-YYBXSYQRSA-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]heptadeca-3,6-dien-14-yl]-2-oxoethyl 2-{[(tert-butoxy)carbonyl]amino}acetate
• 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]heptadeca-3,6-dien-14-yl]-2-oxoethyl 2-[(tert-butoxycarbonyl)amino]acetate

登记号

• PubChem SID: 164264399
• PubChem CID: 14885102

理论计算性质

• Acid pKa: 12.522219
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.2820828
• LogD (pH = 7.4): 2.2820797
• Log P: 2.2820828
• 摩尔折射率: 135.8775 cm^3
• 极化性: 53.038704 Å^3
• 极化表面积: 139.23 Å^2
• 可自由旋转的化学键: 8
• 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