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Carbetocin

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Name

Carbetocin

EINECS 253-312-6
CAS No. 37025-55-1 Density 1.218 g/cm3
PSA 387.81000 LogP 1.96370
Solubility N/A Melting Point N/A
Formula C45H69N11O12S Boiling Point 1477.9 °C at 760 mmHg
Molecular Weight 988.175 Flash Point 847.6 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 37025-55-1 ((BUTYRYL1,TYR(ME)2)-1-CARBAOXYTOCIN TRIFLUOROACETATE SALT) Hazard Symbols N/A
Synonyms

Deamino-2-O-methyltyrosine-1-carbaoxytocin;[2-O-Methyltyrosine]-deamino-1-carba-oxytocin;

Article Data 2

Carbetocin Specification

The IUPAC name of 1-Carbaoxytocin,1-butanoic acid-2-(O-methyl-L-tyrosine)- (9CI) is N-[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-butan-2-yl-15-[(4-methoxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide. With the CAS registry number 37025-55-1 and EINECS 253-312-6, it is also named as Carbetocin. The product's categories are Peptide; Vasopressin and Oxytocin Receptor. Additionally, this chemical should be stored at the temperature of -15°C.

The other characteristics of 1-Carbaoxytocin,1-butanoic acid-2-(O-methyl-L-tyrosine)- (9CI) can be summarized as: (1)# of Rule of 5 Violations: 3; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 23; (7)#H bond donors: 13; (8)#Freely Rotating Bonds: 18; (9)Polar Surface Area: 387.81 Å2; (10)Index of Refraction: 1.533; (11)Molar Refractivity: 251.79 cm3; (12)Molar Volume: 811.2 cm3; (13)Polarizability: 99.82×10-24 cm3; (14)Surface Tension: 47.5 dyne/cm; (15)Enthalpy of Vaporization: 228.53 kJ/mol; (16)Vapour Pressure: 0 mmHg at 25°C; (17)Rotatable Bond Count: 18; (18)Tautomer Count: 1001; (19)Exact Mass: 987.484787; (20)MonoIsotopic Mass: 987.484787; (21)Topological Polar Surface Area: 388; (22)Heavy Atom Count: 69; (23)Complexity: 1850.

Uses of 1-Carbaoxytocin,1-butanoic acid-2-(O-methyl-L-tyrosine)- (9CI): It is an obstetric drug which is used to control postpartum hemorrhage, bleeding after giving birth. And it is available in Canada and the United Kingdom, but not in the United States.

People can use the following data to convert to the molecule structure.
1. Smiles:N1([C@H](C(N[C@H](C(NCC(N)=O)=O)CC(C)C)=O)CCC1)C([C@H]1NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](N(C(CCCSC1)=O)C)Cc1ccc(O)cc1)=O)[C@H](CC)C)=O)CCC(N)=O)=O)CC(N)=O)=O)=O
2. InChI:InChI=1/C45H69N11O12S/c1-6-25(4)38-44(67)50-28(15-16-34(46)58)40(63)51-30(21-35(47)59)41(64)53-31(23-69-18-8-10-37(61)55(5)33(43(66)54-38)20-26-11-13-27(57)14-12-26)45(68)56-17-7-9-32(56)42(65)52-29(19-24(2)3)39(62)49-22-36(48)60/h11-14,24-25,28-33,38,57H,6-10,15-23H2,1-5H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,62)(H,50,67)(H,51,63)(H,52,65)(H,53,64)(H,54,66)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1

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