(5R,8S,11R,12S,15S,18S,19S,22R)-15-(3-carbamimidamidopropyl)-8-[(4-hydroxyphenyl)methyl]-18-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid

• ChemBase编号: 156950
• 分子式: C52H72N10O13
• 平均质量: 1045.18728
• 单一同位素质量: 1044.52803241
• SMILES: C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@H](NC1=O)C(=O)O)C)C)Cc1ccc(cc1)O)C(=O)O)C)CCCNC(=N)N)/C=C/C(=C\[C@H](C)[C@H](Cc1ccccc1)OC)/C
• Canonical SMILES: CO[C@H]([C@H](/C=C(\C=C\[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@H](NC(=O)[C@H]1C)C(=O)O)C)C)C(=O)O)/C)C)Cc1ccccc1
• InChI: InChI=1S/C52H72N10O13/c1-28(25-29(2)41(75-8)27-34-13-10-9-11-14-34)16-21-37-30(3)44(65)59-39(50(71)72)22-23-42(64)62(7)33(6)47(68)56-32(5)46(67)60-40(26-35-17-19-36(63)20-18-35)49(70)61-43(51(73)74)31(4)45(66)58-38(48(69)57-37)15-12-24-55-52(53)54/h9-11,13-14,16-21,25,29-32,37-41,43,63H,6,12,15,22-24,26-27H2,1-5,7-8H3,(H,56,68)(H,57,69)(H,58,66)(H,59,65)(H,60,67)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/t29-,30-,31-,32+,37-,38-,39+,40-,41-,43+/m0/s1
• InChIKey: OWHASZQTEFAUJC-BKBILFGQSA-N

名称和登记号

名称

• IUPAC标准名: (5R,8S,11R,12S,15S,18S,19S,22R)-15-(3-carbamimidamidopropyl)-8-[(4-hydroxyphenyl)methyl]-18-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-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,12S,15S,18S,19S,22R)-15-(3-carbamimidamidopropyl)-8-[(4-hydroxyphenyl)methyl]-18-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
• 别名: 生物毒素; 蓝藻毒素; 藻华毒素; 微囊藻毒素-YR 溶液; Algae bloom toxin; Biotoxin; Cyanobacterial toxin; Microcystin-YR solution

登记号

• CAS号: 101064-48-6
• EC号: 200-659-6
• PubChem SID: 162251087
• PubChem CID: 71312372

理论计算性质

• Acid pKa: 3.0606902
• 质子受体: 16
• 质子供体: 12
• LogD (pH = 5.5): -2.8138323
• LogD (pH = 7.4): -4.3045073
• Log P: -1.2787741
• 摩尔折射率: 286.5008 cm^3
• 极化性: 106.03055 Å^3
• 极化表面积: 360.87 Å^2
• 可自由旋转的化学键: 15
• 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)
• 联合国危险货物编号: 1230
• 德国WGK号: 1
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2
• 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)
• RID/ADR: UN 1230 3/PG 2
• 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): C52H72N10O13