(5R,8S,11R,12S,15S,18S,19S,22R)-15-(1H-indol-3-ylmethyl)-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: 157180
• Molecular Formular: C54H72N8O12
• Molecular Mass: 1025.19588
• Monoisotopic Mass: 1024.52696978
• 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)Cc1c[nH]c2c1cccc2)/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)Cc1c[nH]c2c1cccc2)\C)C)Cc1ccccc1
• InChI: InChI=1S/C54H72N8O12/c1-29(2)24-42-52(69)61-46(54(72)73)33(6)48(65)59-43(27-37-28-55-40-19-15-14-18-38(37)40)51(68)57-39(21-20-30(3)25-31(4)44(74-10)26-36-16-12-11-13-17-36)32(5)47(64)58-41(53(70)71)22-23-45(63)62(9)35(8)50(67)56-34(7)49(66)60-42/h11-21,25,28-29,31-34,39,41-44,46,55H,8,22-24,26-27H2,1-7,9-10H3,(H,56,67)(H,57,68)(H,58,64)(H,59,65)(H,60,66)(H,61,69)(H,70,71)(H,72,73)/t31-,32-,33-,34+,39-,41+,42-,43-,44-,46+/m0/s1
• InChIKey: CJIASZBWXIFQMU-NRPLUKFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R,8S,11R,12S,15S,18S,19S,22R)-15-(1H-indol-3-ylmethyl)-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-(1H-indol-3-ylmethyl)-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-LW solution; 生物毒素; 蓝藻毒素; 藻华毒素; 微囊藻毒素-LW 溶液

Database IDs

• CAS Number: 157622-02-1
• MDL Number: MFCD16661165
• PubChem SID: 162251317
• PubChem CID: 16760564

CALCULATED PROPERTIES

• Acid pKa: 3.4211078
• H Acceptors: 12
• H Donor: 9
• LogD (pH = 5.5): -0.29931304
• LogD (pH = 7.4): -3.3454602
• Log P: 3.2294397
• Molar Refractivity: 275.8542 cm^3
• Polarizability: 107.506454 Å^3
• Polar Surface Area: 294.53 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: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-39/23/24/25-43
• Safety Statements: 16-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H330-H334-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): C54H72N8O12