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| CAS No.: | 101064-48-6 |
|---|---|
| Name: | MICROCYSTIN YR |
| Molecular Structure: | |
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| Formula: | C52H72N10O13 |
| Molecular Weight: | 1045.2 |
| 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]; |
| EINECS: | 200-659-6 |
| Density: | 1.33 g/cm3 |
| Flash Point: | 11 °C |
| Appearance: | white powder |
| Hazard Symbols: |
 T+, T, F
|
| Risk Codes: | 26/27/28-36/37/38-43-39/23/24/25-23/24/25-11 |
| Safety: | 26-36/37/39-45-36/37-16 |
| PSA: | 360.87000 |
| LogP: | 3.83190 |
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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