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

• ChemBase ID: 157414
• Molecular Formular: C48H73N13O12
• Molecular Mass: 1024.17312
• Monoisotopic Mass: 1023.55016484
• SMILES: C/C=C\1/C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N[C@@H](C(=O)N[C@@H]([C@@H](C(=O)N[C@@H](CCC(=O)N1)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](Cc1ccccc1)OC)/C)CCCNC(=N)N)C(=O)O)CCCNC(=N)N)C
• Canonical SMILES: CO[C@H]([C@H](/C=C(/C=C/[C@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](NC(=O)/C(=C/C)/NC(=O)CC[C@H](NC(=O)[C@H]1C)C(=O)O)C)C(=O)O)\C)C)Cc1ccccc1
• InChI: InChI=1S/C48H73N13O12/c1-7-31-42(66)55-29(5)41(65)59-34(16-12-22-54-48(51)52)44(68)61-36(46(71)72)25-39(63)57-33(15-11-21-53-47(49)50)43(67)58-32(28(4)40(64)60-35(45(69)70)19-20-38(62)56-31)18-17-26(2)23-27(3)37(73-6)24-30-13-9-8-10-14-30/h7-10,13-14,17-18,23,27-29,32-37H,11-12,15-16,19-22,24-25H2,1-6H3,(H,55,66)(H,56,62)(H,57,63)(H,58,67)(H,59,65)(H,60,64)(H,61,68)(H,69,70)(H,71,72)(H4,49,50,53)(H4,51,52,54)/t27-,28-,29+,32-,33-,34-,35+,36+,37-/m0/s1
• InChIKey: JIVQGWHGELHXHV-HMMVDXCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R,8S,11R,15S,18S,19S,22R)-8,15-bis(3-carbamimidamidopropyl)-2-ethylidene-18-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-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,15S,18S,19S,22R)-8,15-bis(3-carbamimidamidopropyl)-2-ethylidene-18-[(5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dien-1-yl]-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptaazacyclopentacosane-11,22-dicarboxylic acid
• Synonyms: MCYST-AspDhbRR; [D-Asp3, E-Dhb7]-Microcystin-RR solution; [D-Asp3，E-Dhb7]-微囊藻毒素 RR 溶液

Database IDs

• CAS Number: 202120-08-9
• EC Number: 200-659-6
• MDL Number: MFCD16652550
• PubChem SID: 162251551
• PubChem CID: 71312476

CALCULATED PROPERTIES

• Acid pKa: 2.9880972
• H Acceptors: 18
• H Donor: 15
• LogD (pH = 5.5): -5.274615
• LogD (pH = 7.4): -5.270207
• Log P: -5.270256
• Molar Refractivity: 289.529 cm^3
• Polarizability: 102.5845 Å^3
• Polar Surface Area: 411.33 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); Toxic (T)
• German water hazard class: 1
• 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)
• Storage Temperature: -20°C

Product Information

• Concentration: 10 μg/mL in methanol
• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C48H73N13O12