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95237-86-8

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Basic Information
CAS No.: 95237-86-8
Name: ANXIETY PEPTIDE
Molecular Structure:
Molecular Structure of 95237-86-8 (ANXIETY PEPTIDE)
Formula: C81H138 N24 O29
Molecular Weight: 1912.13
Synonyms: 108:PN: US20040048248 SEQID: 119 unclaimed sequence; 158: PN: WO0125436 TABLE: 32unclaimed sequence; 96: PN: US20040029140 SEQID: 96 unclaimed sequence; Anxietypeptide (rat); DBI(33-50) (rat); Diazepam-binding inhibitor(33-50) (rat);Endozepine octadecaneuropeptide
Density: 1.49g/cm3
Hazard Symbols: A poison.
Safety: A poison by intracerebral route. When heated to decomposition it emits toxic vapors of NOx.
PSA: 875.69000
LogP: -0.21760
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Chemistry

Molecule structure of Octadecaneuropeptide (CAS NO.95237-86-8):

Molecular Weight: 1912.10582 g/mol
Molecular Formula: C81H138N24O29 
Density: 1.49 g/cm3
Index of Refraction: 1.644
Molar Refractivity: 462.99 cm3
Molar Volume: 1278.2 cm3
Polarizability: 183.54×10-24 cm3
Surface Tension: 63.3 dyne/cm 
Storage Temp.: -15 °C
XLogP3-AA: -11.8
H-Bond Donor: 29
H-Bond Acceptor: 34
Rotatable Bond Count: 64
Tautomer Count: 1001
Exact Mass: 1911.006155
MonoIsotopic Mass: 1911.006155
Topological Polar Surface Area: 876
Heavy Atom Count: 134
Complexity: 4130 
Defined Atom StereoCenter Count: 18 
Canonical SMILES: CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=
O)O)NC(=O)CNC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C(C)O)NC(=O)C(C)NC(=O)C(CCC(=O)N)N
Isomeric SMILES: C[C@H]([C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)N)N)O
InChI: InChI=1S/C81H138N24O29/c1-35(2)26-46(67(120)96-48(28-37(5)6)69(122)98-51(31-59(114)115)71(124)97-47(27-36(3)4)68(121)95-45(80(133)134)18-14-15-23-82)92-56(110)33-89-74(127)53-20-17-25-105(53)79(132)44(19-16-24-88-81(86)87)94-70(123)52(32-60(116)117)100-77(130)63(41(12)106)104-72(125)49(29-55(85)109)99-76(129)62(39(9)10)101-73(126)50(30-58(112)113)93-57(111)34-90-75(128)61(38(7)8)102-78(131)64(42(13)107)103-65(118)40(11)91-66(119)43(83)21-22-54(84)108/h35-53,61-64,106-107H,14-34,82-83H2,1-13H3,(H2,84,108)(H2,85,109)(H,89,127)(H,90,128)(H,91,119)(H,92,110)(H,93,111)(H,94,123)(H,95,121)(H,96,120)(H,97,124)(H,98,122)(H,99,129)(H,100,130)(H,101,126)(H,102,131)(H,103,118)(H,104,125)(H,112,113)(H,114,115)(H,116,117)(H,133,134)(H4,86,87,88)/t40-,41+,42+,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,61-,62-,63-,64-/m0/s1
InChIKey of Octadecaneuropeptide (CAS NO.95237-86-8): PTVIBIVJSXWMPT-FGSANIJTSA-N

Toxicity Data With Reference

1.    

ice-rat TDLo:120 ng/kg

     EJPHAZ    European Journal of Pharmacology. 414 (2001),225.
2.    

ice-mus TDLo:200 ng/kg

     EJPHAZ    European Journal of Pharmacology. 414 (2001),225.

Safety Profile

A poison by intracerebral route. When heated to decomposition it emits toxic vapors of NOx.

Specification

 Octadecaneuropeptide (CAS NO.95237-86-8) is also called Gln-ala-thr-val-gly-asp-val-asn-thr-asp-arg-pro-gly-leu-leu-
asp-leu-lys ; ODNP ; L-Lysine, L-glutaminyl-L-alanyl-L-threonyl-L-valylglycyl-L-alpha-aspartyl-L-valyl-L-asparaginyl-L-threonyl-L-alpha-aspartyl-L-arginyl-L-prolylglycyl-L-leucyl-L-leucyl-L-alpha-aspartyl-L-leucyl- .