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Irl 1038

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Name

Irl 1038

EINECS
CAS No. 144602-02-8 Density 1.282 g/cm3
Solubility Melting Point
Formula C68H92N14O15S2 Boiling Point 1720.5 °C at 760 mmHg
Molecular Weight 1409.67 Flash Point 994.3 °C
Transport Information Appearance white powder
Safety Risk Codes
Molecular Structure Molecular Structure of 144602-02-8 (11-21-Endothelin 1(swine reduced), cyclic (11®15)-disulfide) Hazard Symbols
Synonyms

Endothelin1 (pig reduced), 1-de-L-cysteine-2-de-L-serine-3-de-L-cysteine-4-de-L-serine-5-de-L-serine-6-de-L-leucine-7-de-L-methionine-8-de-L-asparticacid-9-de-L-lysine-10-de-L-glutamic acid-, cyclic (11?;1,2-Dithia-5,8,11,14-tetraazacycloheptadecane, cyclic peptide deriv.;IRL 1038;IRL-1038;

 

Irl 1038 Specification

This chemical is called Irl 1038, and it can also be named as Cys(11)-cys(15)-endothelin-1 (11-21). With the molecular formula of C68H92N14O15S2, its CAS registry number of this chemical is 144602-02-8. Additionally, its product category is Endothelin Receptor. It should be stored at the temperature of -15°C.

Other characteristics of the Irl 1038 can be summarised as followings: (1)ACD/LogP: 5.79; (2)# of Rule of 5 Violations: 4; (3)ACD/LogD (pH 5.5): 3.18; (4)ACD/LogD (pH 7.4): 1.75 ; (5)#H bond acceptors: 29; (6)#H bond donors: 17; (7)#Freely Rotating Bonds: 32; (8)Polar Surface Area: 341.52 Å2; (9)Index of Refraction: 1.59; (10)Molar Refractivity: 371.14 cm3; (11)Molar Volume: 1098.8 cm3; (12)Polarizability: 147.13×10-24cm3; (13)Surface Tension: 57 dyne/cm; (14)Density: 1.282 g/cm3; (15)Flash Point: 994.3 °C; (16)Enthalpy of Vaporization: 286.96 kJ/mol; (17)Boiling Point: 1720.5 °C at 760 mmHg; (18)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.InChI:InChI=1/C68H92N14O15S2/c1-9-37(7)56(66(94)78-52(68(96)97)27-41-30-71-46-19-15-14-18-44(41)46)82-67(95)57(38(8)10-2)81-63(91)51(29-54(84)85)76-59(87)47(24-35(3)4)73-62(90)50(28-42-31-70-34-72-42)75-64(92)53-33-99-98-32-45(69)58(86)80-55(36(5)6)65(93)77-49(26-40-20-22-43(83)23-21-40)60(88)74-48(61(89)79-53)25-39-16-12-11-13-17-39/h11-23,30-31,34-38,45,47-53,55-57,71,83H,9-10,24-29,32-33,69H2,1-8H3,(H,70,72)(H,73,90)(H,74,88)(H,75,92)(H,76,87)(H,77,93)(H,78,94)(H,79,89)(H,80,86)(H,81,91)(H,82,95)(H,84,85)(H,96,97)/t37-,38-,45-,47-,48-,49?,50-,51-,52-,53?,55-,56-,57-/m0/s1
2.Smiles: N1C([C@H](CSSC[C@@H](NC([C@@H](NC([C@@H](NC([C@@H]1C(C)C)=O)Cc1ccc(cc1)O)=O)Cc1ccccc1)=O)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)=O)[C@H](CC)C)=O)[C@H](CC)C)=O)CC(=O)O)=O)CC(C)C)=O)Cc1[nH]cnc1)=O)N)=O

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