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| CAS No.: | 208253-85-4 |
|---|---|
| Name: | NOCISTATIN (BOVINE) |
| Molecular Structure: | |
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| Formula: | C82H135N21O32 |
| Molecular Weight: | 1927.0708 |
| Synonyms: | Bovinenocistatin;L-Glutamine, L-threonyl-L-a-glutamyl-L-prolylglycyl-L-leucyl-L-a-glutamyl-L-a-glutamyl-L-valylglycyl-L-a-glutamyl-L-isoleucyl-L-a-glutamyl-L-glutaminyl-L-lysyl-L-glutaminyl-L-leucyl-; |
| Density: | 1.34 g/cm3 |
| Boiling Point: | 2257.194 °C at 760 mmHg |
| Flash Point: | 1318.903 °C |
| Appearance: | lyophilized powder |
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Specification
The Nocistatin (cattle)(9CI), with the CAS registry number 208253-85-4, is also known as Bovinenocistatin. It belongs to the product categories of Peptide; Opioid Receptor and Opioid-like Receptor. This chemical's molecular formula is C82H135N21O32 and molecular weight is 1927.0708. What's more, its systematic name is (2S)-5-Amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]-4-carboxy-butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methyl-pentanoyl]amino]-4-carboxy-butanoyl]amino]-4-carboxy-butanoyl]amino]-3-methyl-butanoyl]amino]acetyl]amino]-4-carboxy-butanoyl]amino]-3-methyl-pentanoyl]amino]-4-carboxy-butanoyl]amino]-5-oxo-pentanoyl]amino]hexanoyl]amino]-5-oxo-pentanoyl]amino]-4-methyl-pentanoyl]amino]-5-oxo-pentanoic acid. It is lyophilized powder.
Physical properties about Nocistatin (cattle)(9CI) are: (1)# of Rule of 5 Violations: 3; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 53; (7)#H bond donors: 32; (8)#Freely Rotating Bonds: 71; (9)Polar Surface Area: 882.15 Å2; (10)Index of Refraction: 1.561; (11)Molar Refractivity: 465.496 cm3; (12)Molar Volume: 1437.856 cm3; (13)Surface Tension: 65.643 dyne/cm; (14)Density: 1.34 g/cm3; (15)Flash Point: 1318.903 °C; (16)Enthalpy of Vaporization: 435.061 kJ/mol; (17)Boiling Point: 2257.194 °C at 760 mmHg; (18)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)N
(2) InChI: InChI=1/C82H135N21O32/c1-10-41(8)67(80(132)97-48(21-29-62(114)115)71(123)94-45(16-24-55(84)105)69(121)92-43(14-11-12-32-83)68(120)93-46(17-25-56(85)106)72(124)100-53(35-39(4)5)76(128)99-51(82(134)135)18-26-57(86)107)102-73(125)44(19-27-60(110)111)90-58(108)37-89-79(131)66(40(6)7)101-74(126)49(22-30-63(116)117)95-70(122)47(20-28-61(112)113)96-75(127)52(34-38(2)3)91-59(109)36-88-77(129)54-15-13-33-103(54)81(133)50(23-31-64(118)119)98-78(130)65(87)42(9)104/h38-54,65-67,104H,10-37,83,87H2,1-9H3,(H2,84,105)(H2,85,106)(H2,86,107)(H,88,129)(H,89,131)(H,90,108)(H,91,109)(H,92,121)(H,93,120)(H,94,123)(H,95,122)(H,96,127)(H,97,132)(H,98,130)(H,99,128)(H,100,124)(H,101,126)(H,102,125)(H,110,111)(H,112,113)(H,114,115)(H,116,117)(H,118,119)(H,134,135)/t41-,42+,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,65-,66-,67-/m0/s1
(3) InChIKey: GUPWDFZVRDNEEX-GFTPUIGSBE