(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 ID: 156950
• Molecular Formular: C52H72N10O13
• Molecular Mass: 1045.18728
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (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 Traditional name: (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
• Synonyms: Algae bloom toxin; Biotoxin; Cyanobacterial toxin; Microcystin-YR solution; 生物毒素; 蓝藻毒素; 藻华毒素; 微囊藻毒素-YR 溶液

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 3.0606902
• H Acceptors: 16
• H Donor: 12
• LogD (pH = 5.5): -2.8138323
• LogD (pH = 7.4): -4.3045073
• Log P: -1.2787741
• Molar Refractivity: 286.5008 cm^3
• Polarizability: 106.03055 Å^3
• Polar Surface Area: 360.87 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 11 °C; 51.8 °F

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 1230
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25
• Safety Statements: 7-16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H331-H370
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1230 3/PG 2
• Storage Temperature: -20°C

Product Information

• Concentration: 10 μg/mL in methanol
• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C52H72N10O13