(10S,11R,12Z,17Z,19Z,21S)-21-hydroxy-11,19-dimethyl-10-(propan-2-yl)-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0^{3,7}]octacosa-1(27),6,12,17,19,25(28)-hexaene-2,8,14,23-tetrone

• ChemBase编号: 1444
• 分子式: C28H35N3O7
• 平均质量: 525.5934
• 单一同位素质量: 525.24750048
• SMILES: CC(C)[C@@H]1OC(=O)C2=CCCN2C(=O)c2coc(CC(=O)C[C@H](O)/C=C(/C)\C=C/CNC(=O)/C=C\[C@H]1C)n2
• Canonical SMILES: O=C1NC/C=C\C(=C/[C@@H](O)CC(=O)Cc2nc(C(=O)N3C(=CCC3)C(=O)O[C@H]([C@@H](/C=C\1)C)C(C)C)co2)\C
• InChI: InChI=1S/C28H35N3O7/c1-17(2)26-19(4)9-10-24(34)29-11-5-7-18(3)13-20(32)14-21(33)15-25-30-22(16-37-25)27(35)31-12-6-8-23(31)28(36)38-26/h5,7-10,13,16-17,19-20,26,32H,6,11-12,14-15H2,1-4H3,(H,29,34)/b7-5-,10-9-,18-13-/t19-,20-,26+/m1/s1
• InChIKey: DAIKHDNSXMZDCU-ZFPSYPIXSA-N

名称和登记号

名称

• IUPAC标准名: (10S,11R,12Z,17Z,19Z,21S)-21-hydroxy-11,19-dimethyl-10-(propan-2-yl)-9,26-dioxa-3,15,28-triazatricyclo[23.2.1.0^{3,7}]octacosa-1(27),6,12,17,19,25(28)-hexaene-2,8,14,23-tetrone
• IUPAC传统名: virginiamycin M1
• 别名: Mikamycin A; Pristinamycin IIA; Virginiamycin M1

登记号

• CAS号: 21411-53-0
• PubChem SID: 160964903
• PubChem CID: 46936184

理论计算性质

JChem

• Acid pKa: 11.37594
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3762097
• LogD (pH = 7.4): 2.3763726
• Log P: 2.376421
• 摩尔折射率: 144.1718 cm^3
• 极化性: 53.66527 Å^3
• 极化表面积: 139.04 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 2.6
• LOG S: -3.94
• 溶解度: 6.01e-02 g/l

分子性质

理化性质

• 溶解度: Poorly soluble in water

详细说明

DrugBank - DB01669

• Drug Groups: experimental
• Description: Pristinamycin IIA is a macrolide antibiotic. It is a member of the streptogramin A group of antibiotics and one component of pristinamycin (the other being pristinamycin IA). It is produced by Streptomyces graminofaciens and other bacteria.
• Indication: For the treatment of bacterial infections.
• Affected Organisms: Bacteria
• References: [US Biological]
• External Links: Wikipedia

参考文献

• US Biological