CAS No.1206524-85-7,MK-5172 Suppliers

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Basic Information

Molecular Structure:
CAS No.:	1206524-85-7
Name:	MK-5172
Article Data:	7

Formula:	C₂₉H₃₈N₄O₇
Molecular Weight:	554.643
Synonyms:	(1aR,5S,8S,10R,22aR)-5-(1,1-Dimethylethyl)-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-14-methoxy-3,6-dioxo-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxylic acid;
Density:	1.331 g/cm³
Boiling Point:	824.997 °C at 760 mmHg
Flash Point:	452.742 °C
PSA:	143.67000
LogP:	3.29510

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Specification

With the CAS registry number 1206524-85-7, MK-5172 is also named as (1aR,5S,8S,10R,22aR)-5-(1,1-Dimethylethyl)-1,1a,3,4,5,6,9,10,18,19,20,21,22,22a-tetradecahydro-14-methoxy-3,6-dioxo-8H-7,10-methanocyclopropa[18,19][1,10,3,6]dioxadiazacyclononadecino[11,12-b]quinoxaline-8-carboxylic acid. In addition, its molecular formula is C₂₉H₃₈N₄O₇ and molecular weight is 554.63.

The other characteristics of MK-5172 can be summarized as: (1)ACD/LogP: 5.36; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 3.094; (4)ACD/LogD (pH 7.4): 1.75; (5)ACD/BCF (pH 5.5): 37.725; (6)ACD/BCF (pH 7.4): 1.708; (7)ACD/KOC (pH 5.5): 105.984; (8)ACD/KOC (pH 7.4): 4.799; (9)#H bond acceptors: 11; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 140.18 Å²; (13)Index of Refraction: 1.616; (14)Molar Refractivity: 145.548 cm³; (15)Molar Volume: 416.756 cm³; (16)Polarizability: 57.7×10^-24cm³; (17)Surface Tension: 64.987 dyne/cm; (18)Density: 1.331 g/cm³; (19)Flash Point: 452.742 °C; (20)Enthalpy of Vaporization: 125.691 kJ/mol; (21)Boiling Point: 824.997 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: CC(C)(C)[C@H]1C(=O)N2C[C@@H](C[C@H]2C(=O)O)Oc3c(nc4ccc(cc4n3)OC)CCCCC[C@@H]5C[C@H]5OC(=O)N1
(2)InChI: InChI=1/C29H38N4O7/c1-29(2,3)24-26(34)33-15-18(14-22(33)27(35)36)39-25-20(30-19-11-10-17(38-4)13-21(19)31-25)9-7-5-6-8-16-12-23(16)40-28(37)32-24/h10-11,13,16,18,22-24H,5-9,12,14-15H2,1-4H3,(H,32,37)(H,35,36)/t16-,18-,22+,23-,24-/m1/s1
(3)InChIKey: IVROMYPOGKZNLP-FDOFPDFBBI
(4)Std. InChI: InChI=1S/C29H38N4O7/c1-29(2,3)24-26(34)33-15-18(14-22(33)27(35)36)39-25-20(30-19-11-10-17(38-4)13-21(19)31-25)9-7-5-6-8-16-12-23(16)40-28(37)32-24/h10-11,13,16,18,22-24H,5-9,12,14-15H2,1-4H3,(H,32,37)(H,35,36)/t16-,18-,22+,23-,24-/m1/s1
(5)Std. InChIKey: IVROMYPOGKZNLP-FDOFPDFBSA-N