5-(methylamino)-2-({3,9,11-trimethyl-8-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-2-yl}methyl)-1,3-benzoxazole-4-carboxylic acid

• ChemBase编号: 103588
• 分子式: C29H37N3O6
• 平均质量: 523.62058
• 单一同位素质量: 523.26823592
• SMILES: CNc1c(C(=O)O)c2c(oc(CC3OC4(CCC3C)OC(C(C)CC4C)C(C)C(=O)c3ccc[nH]3)n2)cc1
• Canonical SMILES: CNc1ccc2c(c1C(=O)O)nc(o2)CC1OC2(CCC1C)OC(C(CC2C)C)C(C(=O)c1ccc[nH]1)C
• InChI: InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)
• InChIKey: HIYAVKIYRIFSCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(methylamino)-2-({3,9,11-trimethyl-8-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-2-yl}methyl)-1,3-benzoxazole-4-carboxylic acid
• IUPAC传统名: calcimycin
• 别名: Calcium Ionophore A23187; ANTIBIOTIC A23187

登记号

• CAS号: 52665-69-7
• EC号: 258-084-1
• PubChem SID: 162091333
• PubChem CID: 1959

理论计算性质

• Acid pKa: -0.7834525
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.7492297
• LogD (pH = 7.4): 1.8907063
• Log P: 4.366499
• 摩尔折射率: 142.672 cm^3
• 极化性: 55.82371 Å^3
• 极化表面积: 126.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 186°C

安全信息

• 保存条件: -20°C
• RTECS编号: DM4676000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: R:36/37/38
• 安全公开号: S:20-25-26-37/39

详细说明

MP Biomedicals - 02152328

Free Acid
White crystalline solid.
Antibiotic A23187 is an antibiotic which demonstrates weak in vitro activity against gram-positive bacteria and fungi. It also has the ability to form stable complexes with divalent cations, increasing their ability to cross biological membranes, thus giving A23187 properties as an ionophore. Its U.V. and fluorescence spectral properties allow this calcium ionophore to be useful as a cytoplasmic free calcium ion probe. A23187 does exhibit toxicity and is a potential health hazard, so caution should be used when handling, in accordance with normal procedures for handling toxic compounds.