• ChemBase编号: 105890
• 分子式: C99H140N20O17
• 平均质量: 1882.2947
• 单一同位素质量: 1881.07053312
• SMILES: CC(C)CC(NC(=O)C(C)NC(=O)CNC(=O)C(NC=O)C(C)C)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(C(C)C)NC=O)C)CC(C)C)C)CC(C)C)CC(C)C)CC(C)C
• InChI: InChI=1S/C99H140N20O17/c1-51(2)37-73(109-86(123)59(17)107-81(122)49-105-96(133)82(55(9)10)106-50-121)89(126)108-60(18)87(124)117-84(57(13)14)98(135)119-85(58(15)16)99(136)118-83(56(11)12)97(134)116-80(44-64-48-104-72-34-26-22-30-68(64)72)95(132)112-76(40-54(7)8)92(129)115-79(43-63-47-103-71-33-25-21-29-67(63)71)94(131)111-75(39-53(5)6)91(128)114-78(42-62-46-102-70-32-24-20-28-66(62)70)93(130)110-74(38-52(3)4)90(127)113-77(88(125)100-35-36-120)41-61-45-101-69-31-23-19-27-65(61)69/h19-34,45-48,50-60,73-80,82-85,101-104,120H,35-44,49H2,1-18H3,(H,100,125)(H,105,133)(H,106,121)(H,107,122)(H,108,126)(H,109,123)(H,110,130)(H,111,131)(H,112,132)(H,113,127)(H,114,128)(H,115,129)(H,116,134)(H,117,124)(H,118,136)(H,119,135)
• InChIKey: ZWCXYZRRTRDGQE-UHFFFAOYSA-N

名称和登记号

名称

• 别名: OHC-NH-Val-Gly-Ala-D-Leu-Ala-D-Val-Val-D-Val-Trp-D-Leu-Trp-D-Leu-Trp-D-Leu-Trp-CONHCH₂ CH₂ OH; gA; GRAMICIDIN A

登记号

• CAS号: 11029-61-1
• EC号: 234-259-8
• PubChem SID: 162092846
• PubChem CID: 16170150

理论计算性质

• Acid pKa: 11.539414
• 质子受体: 17
• 质子供体: 21
• LogD (pH = 5.5): 5.4248123
• LogD (pH = 7.4): 5.4247847
• Log P: 5.424813
• 摩尔折射率: 509.6303 cm^3
• 极化性: 203.29683 Å^3
• 极化表面积: 548.99 Å^2
• 可自由旋转的化学键: 52
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: -20°C
• RTECS编号: MD8230000

产品相关信息

• 纯度: ≥90%

详细说明

MP Biomedicals - 02194992

From Bacillus brevis
Purity: >90% HPLC

参考文献

• Stankovic, C.J., et al., Anal. Biochem. , 184 : 100, (1990).