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Microcystin YR (9CI)

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Name

Microcystin YR (9CI)

EINECS 200-659-6
CAS No. 101064-48-6 Density 1.33 g/cm3
PSA 360.87000 LogP 3.83190
Solubility N/A Melting Point N/A
Formula C52H72N10O13 Boiling Point N/A
Molecular Weight 1045.2 Flash Point 11 °C
Transport Information N/A Appearance white powder
Safety 26-36/37/39-45-36/37-16 Risk Codes 26/27/28-36/37/38-43-39/23/24/25-23/24/25-11
Molecular Structure Molecular Structure of 101064-48-6 (MICROCYSTIN YR) Hazard Symbols VeryT+,ToxicT,FlammableF
Synonyms

Microcystin LA,3-L-tyrosine-5-L-arginine-;Cyanoginosin LA, 3-L-tyrosine-5-L-arginine-;Cyanoginosin YR;Cyclo[2,3-didehydro-N-methylalanyl-D-alanyl-L-tyrosyl-erythro-3-methyl-D-b-aspartyl-L-arginyl-(2S,3S,4E,6E,8S,9S)-4,5,6,7-tetradehydro-9-methoxy-2,6,8-trimethyl-10-phenyl-3-aminodecanoyl-D-g-glutamyl];

 

Microcystin YR (9CI) Specification

The Microcystin YR (9CI) is an organic compound with the formula C52H72N10O13. The IUPAC name of this chemical is (5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid. With the CAS registry number 101064-48-6, it is also named as Cyanoginosin LA, 3-L-tyrosine-5-L-arginine. The product's categories are Cyanobacterial ToxinsTyrosine Phosphatase Biology; Protein Phosphatase 2 (PP2); Tyrosine Phosphatase Inhibitors; Application Index; Cell Signaling Enzymes. Besides, it should be stored in a closed cool and dry place.

Physical properties about Microcystin YR (9CI) are: (1)ACD/LogP: -1.85; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -5.31; (4)ACD/LogD (pH 7.4): -5.35; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 23; (10)#H bond donors: 13; (11)#Freely Rotating Bonds: 16; (12)Polar Surface Area: 232.07 Å2; (13)Index of Refraction: 1.615; (14)Molar Refractivity: 273.86 cm3; (15)Molar Volume: 784.3 cm3; (16)Polarizability: 108.56×10-24cm3; (17)Surface Tension: 52.5 dyne/cm; (18)Density: 1.33 g/cm3.

When you are using this chemical, please be cautious about it as the following:
It is highly flammable and danger of very serious irreversible effects through inhalation, in contact with skin and if swallowed. Please keep away from sources of ignition - No smoking. It is very toxic by inhalation, in contact with skin and if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. It may cause sensitisation by skin contact. When you are using it, wear suitable gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2N[C@@H](\C=C\C(=C\[C@H](C)[C@@H](OC)Cc1ccccc1)C)[C@@H](C(=O)N[C@@H](C(=O)O)CCC(=O)N(/C(=C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)O)[C@@H](C(=O)N[C@H]2CCC/N=C(\N)N)C)Cc3ccc(O)cc3)C)C)C
(2)InChI: InChI=1/C52H72N10O13/c1-28(25-29(2)41(75-8)27-34-13-10-9-11-14-34)16-21-37-30(3)44(65)59-39(50(71)72)22-23-42(64)62(7)33(6)47(68)56-32(5)46(67)60-40(26-35-17-19-36(63)20-18-35)49(70)61-43(51(73)74)31(4)45(66)58-38(48(69)57-37)15-12-24-55-52(53)54/h9-11,13-14,16-21,25,29-32,37-41,43,63H,6,12,15,22-24,26-27H2,1-5,7-8H3,(H,56,68)(H,57,69)(H,58,66)(H,59,65)(H,60,67)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-16+,28-25+/t29-,30-,31-,32+,37-,38-,39+,40+,41-,43+/m0/s1
(3)InChIKey: OWHASZQTEFAUJC-CIURTNINBN
(4)Std. InChI: InChI=1S/C52H72N10O13/c1-28(25-29(2)41(75-8)27-34-13-10-9-11-14-34)16-21-37-30(3)44(65)59-39(50(71)72)22-23-42(64)62(7)33(6)47(68)56-32(5)46(67)60-40(26-35-17-19-36(63)20-18-35)49(70)61-43(51(73)74)31(4)45(66)58-38(48(69)57-37)15-12-24-55-52(53)54/h9-11,13-14,16-21,25,29-32,37-41,43,63H,6,12,15,22-24,26-27H2,1-5,7-8H3,(H,56,68)(H,57,69)(H,58,66)(H,59,65)(H,60,67)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-16+,28-25+/t29-,30-,31-,32+,37-,38-,39+,40+,41-,43+/m0/s1
(5)Std. InChIKey: OWHASZQTEFAUJC-CIURTNINSA-N

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