5-tert-butyl 1-{2-[(1S,2R,8S,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,8,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl} 2-{[(tert-butoxy)carbonyl]amino}pentanedioate

• ChemBase编号: 208624
• 分子式: C36H53NO10
• 平均质量: 659.80672
• 单一同位素质量: 659.3669469
• SMILES: [C@@]12(C(=CC(=O)C=C2)[C@H](C[C@@H]2[C@@H]1[C@H](C[C@@]1([C@@](C(=O)COC(=O)C(NC(=O)OC(C)(C)C)CCC(=O)OC(C)(C)C)(CC[C@@H]21)O)C)O)C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)C)CCC(=O)OC(C)(C)C
• InChI: InChI=1S/C36H53NO10/c1-20-16-22-23-13-15-36(44,35(23,9)18-26(39)29(22)34(8)14-12-21(38)17-24(20)34)27(40)19-45-30(42)25(37-31(43)47-33(5,6)7)10-11-28(41)46-32(2,3)4/h12,14,17,20,22-23,25-26,29,39,44H,10-11,13,15-16,18-19H2,1-9H3,(H,37,43)/t20-,22-,23-,25?,26-,29+,34-,35-,36-/m0/s1
• InChIKey: PNUPIZDYSQTFCJ-OSSMCIAGSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl 1-{2-[(1S,2R,8S,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,8,15-trimethyl-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}pentanedioate
• IUPAC传统名: 5-tert-butyl 1-{2-[(1S,2R,8S,10S,11S,14R,15S,17S)-14,17-dihydroxy-2,8,15-trimethyl-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]pentanedioate

登记号

• PubChem SID: 164264534
• PubChem CID: 16402349

理论计算性质

• Acid pKa: 12.521036
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.984569
• LogD (pH = 7.4): 3.984566
• Log P: 3.9845693
• 摩尔折射率: 174.2851 cm^3
• 极化性: 68.53845 Å^3
• 极化表面积: 165.53 Å^2
• 可自由旋转的化学键: 13
• 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