(5R,8S,11R,12S,15S,18S,19S,22R)-15-[(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-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: 157179
• Molecular Formular: C52H71N7O13
• Molecular Mass: 1002.15924
• Monoisotopic Mass: 1001.51098537
• 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)Cc1ccc(cc1)O)/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)Cc1ccc(cc1)O)\C)C)Cc1ccccc1
• InChI: InChI=1S/C52H71N7O13/c1-28(2)24-40-50(67)58-44(52(70)71)32(6)46(63)56-41(26-36-17-19-37(60)20-18-36)49(66)54-38(21-16-29(3)25-30(4)42(72-10)27-35-14-12-11-13-15-35)31(5)45(62)55-39(51(68)69)22-23-43(61)59(9)34(8)48(65)53-33(7)47(64)57-40/h11-21,25,28,30-33,38-42,44,60H,8,22-24,26-27H2,1-7,9-10H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/t30-,31-,32-,33+,38-,39+,40-,41-,42-,44+/m0/s1
• InChIKey: SIGQAYSWORHPPH-BXMDCHJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R,8S,11R,12S,15S,18S,19S,22R)-15-[(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-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-[(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-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 toxin; Biotoxin; Cyanobacterial toxin; Microcystin-LY solution; 生物毒素; 蓝藻毒素; 藻华毒素; 微囊藻毒素-LY 溶液

Database IDs

• CAS Number: 123304-10-9
• MDL Number: MFCD10567358
• PubChem SID: 162251316
• PubChem CID: 71312414

CALCULATED PROPERTIES

• Acid pKa: 3.3907135
• H Acceptors: 13
• H Donor: 9
• LogD (pH = 5.5): -0.77540153
• LogD (pH = 7.4): -3.7865057
• Log P: 2.8271124
• Molar Refractivity: 266.7486 cm^3
• Polarizability: 102.977936 Å^3
• Polar Surface Area: 298.97 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: 16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H330-H370
• GHS Precautionary statements: P210-P260-P280-P284-P301 + P310-P310
• 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): C52H71N7O13