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

• ChemBase ID: 157181
• Molecular Formular: C52H71N7O12
• Molecular Mass: 986.15984
• Monoisotopic Mass: 985.51607075
• 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)CC(C)C)C(=O)O)C)Cc1ccccc1)/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](NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)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)Cc1ccccc1)\C)C)Cc1ccccc1
• InChI: InChI=1S/C52H71N7O12/c1-29(2)25-40-50(66)58-44(52(69)70)33(6)46(62)56-41(27-36-17-13-11-14-18-36)49(65)54-38(22-21-30(3)26-31(4)42(71-10)28-37-19-15-12-16-20-37)32(5)45(61)55-39(51(67)68)23-24-43(60)59(9)35(8)48(64)53-34(7)47(63)57-40/h11-22,26,29,31-34,38-42,44H,8,23-25,27-28H2,1-7,9-10H3,(H,53,64)(H,54,65)(H,55,61)(H,56,62)(H,57,63)(H,58,66)(H,67,68)(H,69,70)/t31-,32-,33-,34+,38-,39+,40-,41-,42-,44+/m0/s1
• InChIKey: FEVBMCJUKWWWBT-MKIJCYDCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 154037-70-4
• EC Number: 200-659-6
• MDL Number: MFCD16661164
• PubChem SID: 162251318
• PubChem CID: 16760563

CALCULATED PROPERTIES

• Acid pKa: 3.4077506
• H Acceptors: 12
• H Donor: 8
• LogD (pH = 5.5): -0.431428
• LogD (pH = 7.4): -3.4606252
• Log P: 3.1306777
• Molar Refractivity: 264.7677 cm^3
• Polarizability: 102.340904 Å^3
• Polar Surface Area: 278.74 Å^2
• Rotatable Bonds: 13
• 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: 5-8 μg/mL in methanol
• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C52H71N7O12