(5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis(3-carbamimidamidopropyl)-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: 156949
• Molecular Formular: C49H75N13O12
• Molecular Mass: 1038.1997
• Monoisotopic Mass: 1037.56581491
• 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)CCCNC(=N)N)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](CCCNC(=N)N)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/C49H75N13O12/c1-26(24-27(2)37(74-8)25-32-14-10-9-11-15-32)18-19-33-28(3)40(64)60-36(46(70)71)20-21-38(63)62(7)31(6)43(67)56-30(5)42(66)59-35(17-13-23-55-49(52)53)45(69)61-39(47(72)73)29(4)41(65)58-34(44(68)57-33)16-12-22-54-48(50)51/h9-11,14-15,18-19,24,27-30,33-37,39H,6,12-13,16-17,20-23,25H2,1-5,7-8H3,(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H,61,69)(H,70,71)(H,72,73)(H4,50,51,54)(H4,52,53,55)/t27-,28-,29-,30+,33-,34-,35-,36+,37-,39+/m0/s1
• InChIKey: JIGDOBKZMULDHS-HZJVMCKBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R,8S,11R,12S,15S,18S,19S,22R)-8,15-bis(3-carbamimidamidopropyl)-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)-8,15-bis(3-carbamimidamidopropyl)-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: Microcystin-RR solution; 微囊藻毒素-RR 溶液

Database IDs

• CAS Number: 111755-37-4
• MDL Number: MFCD00871765
• PubChem SID: 162251086
• PubChem CID: 71312371

CALCULATED PROPERTIES

• Acid pKa: 3.0022304
• H Acceptors: 18
• H Donor: 14
• LogD (pH = 5.5): -4.8947873
• LogD (pH = 7.4): -4.8901787
• Log P: -4.890216
• Molar Refractivity: 293.3267 cm^3
• Polarizability: 104.413506 Å^3
• Polar Surface Area: 402.54 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 11 °C; 51.8 °F

Safety Information

• European Hazard Symbols: Flammable (F); Highly toxic (T+)
• UN Number: 1230
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-26/27/28-36/37/38-39/23/24/25-43
• Safety Statements: 16-26-28-36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H300-H310-H315-H317-H319-H330-H335-H370
• GHS Precautionary statements: P210-P260-P264-P280-P284-P301 + 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: 10 μg/mL in methanol
• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C49H75N13O12