CAS No.69-25-0,Eledoisin Suppliers

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Basic Information

Molecular Structure:
CAS No.:	69-25-0
Name:	Eledoisin
Article Data:	1

Formula:	C₅₄H₈₅N₁₃O₁₅S
Molecular Weight:	1188.41
Synonyms:	59: PN:US20050009742 PAGE: 20 claimed sequence;ELD 950;Eledone peptide;FI 6225TF/OCOA;L-Methioninamide, 5-oxo-L-prolyl-L-prolyl-L-seryl-L-lysyl-L-a-aspartyl-L-alanyl-L-phenylalanyl-L-isoleucylglycyl-L-leucyl-;
Density:	1.289 g/cm³
Melting Point:	230 °C (decomp)
Boiling Point:	1618.1 °C at 760 mmHg
Flash Point:	932.4 °C
PSA:	463.25000
LogP:	1.62520

Synthetic route

: (2S,3S)-2-Amino-3-methyl-pentanoic acid {[(S)-1-((S)-1-carbamoyl-3-methylsulfanyl-propylcarbamoyl)-3-methyl-butylcarbamoyl]-methyl}-amide

: (S)-3-[(S)-6-Amino-2-((S)-3-hydroxy-2-{[(S)-1-((S)-5-oxo-pyrrolidine-2-carbonyl)-pyrrolidine-2-carbonyl]-amino}-propionylamino)-hexanoylamino]-N-[(S)-1-((S)-1-carbamoylmethoxycarbonyl-2-phenyl-ethylcarbamoyl)-ethyl]-succinamic acid

: 69-25-0
[125I-Bolton Hunter]-Eledoisin

Conditions

Conditions	Yield
With α-chymotrypsin In water at 25℃; boric-borate buffer, pH 9.0;	58%

: (2S,3S)-2-Amino-3-methyl-pentanoic acid {[(S)-1-((S)-1-carbamoyl-3-methylsulfanyl-propylcarbamoyl)-3-methyl-butylcarbamoyl]-methyl}-amide

: C46H62N10O14

: 69-25-0
[125I-Bolton Hunter]-Eledoisin

Conditions

Conditions	Yield
With α-chymotrypsin In water at 25℃; boric-borate buffer, pH 9.0;	14%

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Specification

1. Introduction of Eledoisin

Eledoisin, with its systematic name of 5-Oxo-L-prolyl-L-prolyl-L-seryl-L-lysyl-L-aspartyl-L-alanyl-L-phenylalanyl-L-isoleucylglycyl-L-leucyl-L-methioninamid, is one kind of white powder. Additionally, its classification codes are Natural Product; Neurotransmitter Agents and its product category is Peptide. However, it should be stored at -20 °C.

2. Properties of Eledoisin

Physical properties about Eledoisin are as followings: (1)ACD/LogP: -0.42; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -4; (4)ACD/LogD (pH 7.4): -4; (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: 28; (10)#H bond donors: 16; (11)#Freely Rotating Bonds: 38; (12)Polar Surface Area: 463.25 Å²; (13)Index of Refraction: 1.569; (14)Molar Refractivity: 301.992 cm³; (15)Molar Volume: 921.671 cm³; (16)Polarizability: 119.719×10^-24cm³; (17)Surface Tension: 60.051 dyne/cm; (18)Enthalpy of Vaporization: 265.696 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

3. Structure Descriptors of Eledoisin

You could convert the following datas into the molecular structure:
1).SMILES: O=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCSC)CC(C)C)[C@@H](C)CC)Cc1ccccc1)C)CC(=O)O)CCCCN)CO)[C@H]3N(C(=O)[C@H]2NC(=O)CC2)CCC3
2).InChI: InChI=1/C54H85N13O15S/c1-7-30(4)44(53(81)57-27-42(70)60-36(24-29(2)3)49(77)61-33(45(56)73)20-23-83-6)66-50(78)37(25-32-14-9-8-10-15-32)63-46(74)31(5)58-48(76)38(26-43(71)72)64-47(75)34(16-11-12-21-55)62-51(79)39(28-68)65-52(80)40-17-13-22-67(40)54(82)35-18-19-41(69)59-35/h8-10,14-15,29-31,33-40,44,68H,7,11-13,16-28,55H2,1-6H3,(H2,56,73)(H,57,81)(H,58,76)(H,59,69)(H,60,70)(H,61,77)(H,62,79)(H,63,74)(H,64,75)(H,65,80)(H,66,78)(H,71,72)/t30-,31-,33-,34-,35-,36-,37-,38-,39-,40-,44-/m0/s1
3).InChIKey: AYLPVIWBPZMVSH-FCKMLYJABL

4. Toxicity of Eledoisin

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LDLo	subcutaneous	300ug/kg (0.3mg/kg)	CARDIAC: OTHER CHANGES VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION	Experientia. Vol. 18, Pg. 58, 1962.