2-[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)acetamido]-3-methylbutanoic acid

• ChemBase编号: 208580
• 分子式: C32H46N2O10
• 平均质量: 618.71504
• 单一同位素质量: 618.31524568
• SMILES: [C@]12([C@@](C(=O)COC(=O)CCC(=O)NCC(=O)NC(C(=O)O)C(C)C)(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(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)CCC(=O)NCC(=O)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C32H46N2O10/c1-17(2)28(29(41)42)34-25(39)15-33-24(38)7-8-26(40)44-16-23(37)32(43)12-10-21-20-6-5-18-13-19(35)9-11-30(18,3)27(20)22(36)14-31(21,32)4/h13,17,20-22,27-28,36,43H,5-12,14-16H2,1-4H3,(H,33,38)(H,34,39)(H,41,42)/t20-,21-,22-,27+,28?,30-,31-,32-/m0/s1
• InChIKey: ALWHFVLEVMTSPE-YDOZLHHXSA-N

名称和登记号

名称

• IUPAC标准名: 2-[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)acetamido]-3-methylbutanoic acid
• IUPAC传统名: 2-[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)acetamido]-3-methylbutanoic acid

登记号

• PubChem SID: 164264490
• PubChem CID: 16402327

理论计算性质

• Acid pKa: 3.9121273
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -0.8071614
• LogD (pH = 7.4): -2.4204414
• Log P: 0.7868476
• 摩尔折射率: 156.5413 cm^3
• 极化性: 61.76578 Å^3
• 极化表面积: 196.4 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

• 简要说明: Diastereomers
• 分类: Rare Derivatives of Natural Compounds