hexyl (15R,16R,18S)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2(6),7(27),8,10,12,20(25),21,23-nonaene-16-carboxylate

• ChemBase编号: 155665
• 分子式: C32H31N3O5
• 平均质量: 537.60564
• 单一同位素质量: 537.22637111
• SMILES: CCCCCCOC(=O)[C@]1(C[C@@H]2n3c4ccccc4c4c3c3c(c5ccccc5n3[C@@]1(O2)C)c1c4C(=O)NC1)O
• Canonical SMILES: CCCCCCOC(=O)[C@@]1(O)C[C@H]2O[C@@]1(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O
• InChI: InChI=1S/C32H31N3O5/c1-3-4-5-10-15-39-30(37)32(38)16-23-34-21-13-8-6-11-18(21)25-26-20(17-33-29(26)36)24-19-12-7-9-14-22(19)35(28(24)27(25)34)31(32,2)40-23/h6-9,11-14,23,38H,3-5,10,15-17H2,1-2H3,(H,33,36)/t23?,31-,32+/m1/s1
• InChIKey: ZHEHVZXPFVXKEY-LFXNRDPSSA-N

名称和登记号

名称

• IUPAC标准名: hexyl (15R,16R,18S)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^1^5,^1^8.0^2,^6.0^7,^2^7.0^8,^1^3.0^1^9,^2^6.0^2^0,^2^5]octacosa-1(26),2(6),7(27),8,10,12,20(25),21,23-nonaene-16-carboxylate
• IUPAC传统名: hexyl (15R,16R,18S)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1^1^5,^1^8.0^2,^6.0^7,^2^7.0^8,^1^3.0^1^9,^2^6.0^2^0,^2^5]octacosa-1(26),2(6),7(27),8,10,12,20(25),21,23-nonaene-16-carboxylate
• 别名: (9S,10S,12R)-2,3,9,10,11,12-Hexahydro-10-hydroxy-9-methyl-1-oxo-9,12-epoxy-1H-diindolo[1,2,3-fg:3′,2′,1′-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylic acid hexyl ester; KT 5720

登记号

• CAS号: 108068-98-0
• MDL号: MFCD00132118
• PubChem SID: 24896235; 162249803
• PubChem CID: 16219545

理论计算性质

• Acid pKa: 10.713091
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.6962414
• LogD (pH = 7.4): 5.696033
• Log P: 5.696244
• 摩尔折射率: 149.1954 cm^3
• 极化性: 62.452038 Å^3
• 极化表面积: 94.72 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

• 溶解度: methanol: soluble5 mg/mL
• 外观: white to faint yellow powder

安全信息

• 德国WGK号: -
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98% (HPLC)
• 运输包装: wet ice
• Empirical Formula (Hill Notation): C32H31N3O5

详细说明

Sigma Aldrich - K3761

Biochem/physiol Actions
Specific, cell-permeable inhibitor of protein kinase A (PKA). No significant effect on protein kinase C (PKC), protein kinase G (PKG) or myosin light chain kinase (MLCK).