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Hydrin 1

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Name

Hydrin 1

EINECS
CAS No. 122842-47-1 Density 1.57 g/cm3
Solubility Melting Point
Formula C57H93N21O16S2 Boiling Point
Molecular Weight 1392.61 Flash Point
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 122842-47-1 (Hydrin 1 (9CI)) Hazard Symbols
Synonyms

Oxytocin,8-L-arginine-9a-glycine-9b-L-lysine-9c-L-arginine-;L-Arginine,L-cysteinyl-L-tyrosyl-L-isoleucyl-L-glutaminyl-L-asparaginyl-L-cysteinyl-L-prolyl-L-arginylglycylglycyl-L-lysyl-,cyclic (1?;

 

Hydrin 1 Specification

This chemical is called Hydrin 1, and its CAS registry number is 122842-47-1. With the molecular formula of C57H93N21O16S2, its molecular weight is 1392.61. Additionally, it should be stored at -20°C.

Other characteristics of the Hydrin 1 can be summarised as followings: (1)ACD/LogP: -7.28; (2)# of Rule of 5 Violations: 3 ; (3)#H bond acceptors: 37; (4)#H bond donors: 28; (5)#Freely Rotating Bonds: 36; (6)Polar Surface Area: 394.32 Å2; (7)Index of Refraction: 1.702; (8)Molar Refractivity: 342.42 cm3; (9)Molar Volume: 883.6 cm3; (10)Polarizability: 135.74×10-24cm3; (11)Surface Tension: 74.2 dyne/cm; (12)Density: 1.57 g/cm3.

You can still convert the following datas into molecular structure: 
1.SMILES: O=C(O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H]3N(C(=O)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(NC(=O)[C@@H](NC(=O)[C@@H](N)CSSC1)Cc2ccc(O)cc2)[C@@H](C)CC)CCC(=O)N)CC(=O)N)CCC3)CCC/N=C (\N)N)CCCCN)CCC/N=C(\N)N
2.InChI: InChI=1/C57H93N21O16S2/c1-3-29(2)45-53(91)72-35(17-18-41(60)80)49(87)75-38(24-42(61)81)50(88)76-39(28-96-95-27-32(59)46(84)74-37(51(89)77-45)23-30-13-15-31(79)16-14-30)54(92)78-22-8-12-40(78)52(90)71-33(10-6-20-66-56(62)63)47(85)69-25-43(82)68-26-44(83)70-34(9-4-5-19-58)48(86)73-36(55(93)94)11-7-21-67-57(64)65/h13-16,29,32-40,45,79H,3-12,17-28,58-59H2,1-2H3,(H2,60,80)(H2,61,81)(H,68,82)(H,69,85)(H,70,83)(H,71,90)(H,72,91)(H,73,86)(H,74,84)(H,75,87)(H,76,88)(H,77,89)(H,93,94)(H4,62,63,66)(H4,64,65,67)/t29-,32-,33-,34-,35-,36-,37-,38-,39-,40-,45?/m0/s1
3.InChIKey: BJRAYGWQMPNTHC-CAOVDFMNBH

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