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Mpomeovt

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Name

Mpomeovt

EINECS N/A
CAS No. 77327-45-8 Density 1.36 g/cm3
PSA N/A LogP N/A
Solubility N/A Melting Point N/A
Formula C48H74N12O12S2 Boiling Point 1537.6 °C at 760 mmHg
Molecular Weight 1075.32 Flash Point 883.7 °C
Transport Information N/A Appearance N/A
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 77327-45-8 (BETA-MERCAPTO-BETA,BETA-CYCLOPENTAMETHYLENE-PROPIONYL-TYR(ME)-ILE-GLN-ASN-CYS-PRO-ORN-GLY-NH2) Hazard Symbols N/A
Synonyms

Oxytocin,1-(1-mercaptocyclohexaneacetic acid)-2-(O-methyl-L-tyrosine)-8-L-ornithine-;[Pmp1,Tyr(OMe)2,Orn8] Vasotocin;

 

Mpomeovt Specification

The Mpomeovt, with the CAS registry number 77327-45-8, is also known as 1-(β-Mercapto-β,β-cyclopentamethylenepropionic acid)-2-tyr(ome)-8-orn-oxytocin. It belongs to the product categories of Oxytocin Peptides for Cell Biology; Oxytocins; Hormones; Oxytocin & Vasopressin; Pituitary Hormones. This chemical's molecular formula is C48H74N12O12S2 and molecular weight is 1075.3. What's more, its systematic name is called 1-{[(10S,13S,16S,22S)-13-(2-Amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-19-[(2S)-butan-2-yl]-22-(4-methoxybenzyl)-12,15,18,21,24-pentaoxo-7,8-dithia-11,14,17,20,23-pentaazaspiro[5.19]pentacos-10-yl]car bonyl}-L-prolyl-L-ornithylglycinamide.

Physical properties about Mpomeovt are: (1)ACD/LogP: -2.55; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -5.64; (4)ACD/LogD (pH 7.4): -5.09; (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: 24; (10)#H bond donors: 15; (11)#Freely Rotating Bonds: 20; (12)Polar Surface Area: 286.48 Å2; (13)Index of Refraction: 1.625; (14)Molar Refractivity: 277.93 cm3; (15)Molar Volume: 785.7 cm3; (16)Surface Tension: 73.6 dyne/cm; (17)Density: 1.36 g/cm3; (18)Flash Point: 883.7 °C; (19)Enthalpy of Vaporization: 239.94 kJ/mol; (20)Boiling Point: 1537.6 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(N)CNC(=O)[C@@H](NC(=O)[C@H]4N(C(=O)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(NC(=O)[C@@H](NC(=O)CC2(SSC1)CCCCC2)Cc3ccc(OC)cc3)[C@@H](C)CC)CCC(=O)N)CC(=O)N)CCC4)CCCN
(2) InChI: InChI=1/C48H74N12O12S2/c1-4-27(2)40-46(70)56-31(16-17-36(50)61)42(66)57-33(23-37(51)62)43(67)58-34(47(71)60-21-9-11-35(60)45(69)55-30(10-8-20-49)41(65)53-25-38(52)63)26-73-74-48(18-6-5-7-19-48)24-39(64)54-32(44(68)59-40)22-28-12-14-29(72-3)15-13-28/h12-15,27,30-35,40H,4-11,16-26,49H2,1-3H3,(H2,50,61)(H2,51,62)(H2,52,63)(H,53,65)(H,54,64)(H,55,69)(H,56,70)(H,57,66)(H,58,67)(H,59,68)/t27-,30-,31-,32-,33-,34+,35-,40?/m0/s1
(3) InChIKey: ZWVZXPFUQHTUKV-LZURKWEABE

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