(5R,8S,11R,15S,18S,19S,22R)-8,15-bis(3-carbamimidamidopropyl)-2-ethylidene-18-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

• ChemBase编号: 157414
• 分子式: C48H73N13O12
• 平均质量: 1024.17312
• 单一同位素质量: 1023.55016484
• SMILES: C/C=C\1/C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N[C@@H](C(=O)N[C@@H]([C@@H](C(=O)N[C@@H](CCC(=O)N1)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](Cc1ccccc1)OC)/C)CCCNC(=N)N)C(=O)O)CCCNC(=N)N)C
• Canonical SMILES: CO[C@H]([C@H](/C=C(/C=C/[C@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](NC(=O)/C(=C/C)/NC(=O)CC[C@H](NC(=O)[C@H]1C)C(=O)O)C)C(=O)O)\C)C)Cc1ccccc1
• InChI: InChI=1S/C48H73N13O12/c1-7-31-42(66)55-29(5)41(65)59-34(16-12-22-54-48(51)52)44(68)61-36(46(71)72)25-39(63)57-33(15-11-21-53-47(49)50)43(67)58-32(28(4)40(64)60-35(45(69)70)19-20-38(62)56-31)18-17-26(2)23-27(3)37(73-6)24-30-13-9-8-10-14-30/h7-10,13-14,17-18,23,27-29,32-37H,11-12,15-16,19-22,24-25H2,1-6H3,(H,55,66)(H,56,62)(H,57,63)(H,58,67)(H,59,65)(H,60,64)(H,61,68)(H,69,70)(H,71,72)(H4,49,50,53)(H4,51,52,54)/t27-,28-,29+,32-,33-,34-,35+,36+,37-/m0/s1
• InChIKey: JIVQGWHGELHXHV-HMMVDXCNSA-N

名称和登记号

名称

• IUPAC标准名: (5R,8S,11R,15S,18S,19S,22R)-8,15-bis(3-carbamimidamidopropyl)-2-ethylidene-18-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
• IUPAC传统名: (5R,8S,11R,15S,18S,19S,22R)-8,15-bis(3-carbamimidamidopropyl)-2-ethylidene-18-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
• 别名: [D-Asp3，E-Dhb7]-微囊藻毒素 RR 溶液; MCYST-AspDhbRR; [D-Asp3, E-Dhb7]-Microcystin-RR solution

登记号

• CAS号: 202120-08-9
• EC号: 200-659-6
• MDL号: MFCD16652550
• PubChem SID: 162251551
• PubChem CID: 71312476

理论计算性质

• Acid pKa: 2.9880972
• 质子受体: 18
• 质子供体: 15
• LogD (pH = 5.5): -5.274615
• LogD (pH = 7.4): -5.270207
• Log P: -5.270256
• 摩尔折射率: 289.529 cm^3
• 极化性: 102.5845 Å^3
• 极化表面积: 411.33 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

理化性质

• 闪点: 11 °C; 51.8 °F

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有毒(Toxic) (T)
• 德国WGK号: 1
• 危险公开号: 11-23/24/25-39/23/24/25
• 安全公开号: 7-16-36/37-45
• GHS危险品标识: GHS02; GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H225-H301-H311-H331-H370
• GHS警示性声明: P210-P260-P280-P301 + P310-P311
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• 保存温度: -20°C

产品相关信息

• 浓度: 10 μg/mL in methanol
• 级别: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C48H73N13O12