CAS No.20298-86-6,21H-Biline-8,12-dipropanoic acid, 18-ethyl-3-ethylidene-1,2,3,19,22,24-hexahydro-2,7,13,17-tetramethyl-1,19-dioxo-, (2R,3E)- Suppliers

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Basic Information

Molecular Structure:
CAS No.:	20298-86-6
Name:	21H-Biline-8,12-dipropanoic acid, 18-ethyl-3-ethylidene-1,2,3,19,22,24-hexahydro-2,7,13,17-tetramethyl-1,19-dioxo-, (2R,3E)-
Article Data:	3
Cas Database

Formula:	C₃₃H₃₈N₄O₆
Molecular Weight:	586.688
Synonyms:	3(E)-Phycocyanobilin;Phycocyanobilin (6CI,7CI);Biline-8,12-dipropionic acid, 18-ethyl-3-ethylidene-1,2,3,19,22,24-hexahydro-2,7,13,17-tetramethyl-1,19-dioxo- (8CI);
EINECS:	N/A
Density:	1.315 g/cm³
Melting Point:	N/A
Boiling Point:	892.124 °C at 760 mmHg
Flash Point:	493.339 °C
Solubility:	N/A
Appearance:	N/A
Hazard Symbols:	N/A
Risk Codes:	N/A
Safety:
Transport Information:	N/A
PSA:	164.71000
LogP:	3.12850

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Specification

The Phycocyanobilin, with the CAS registry number 20298-86-6, is also known as Biline-8,12-dipropionic acid, 18-ethyl-3-ethylidene-1,2,3,19,22,24-hexahydro-2,7,13,17-tetramethyl-1,19-dioxo- (8CI). This chemical's molecular formula is C₃₃H₃₈N₄O₆ and molecular weight is 586.68. What's more, its systematic name is 3-[2-[(Z)-[3-(2-carboxyethyl)-5-[(Z)-(4-ethyl-3-methyl-5-oxo-pyrrol-2-ylidene)methyl]-4-methyl-pyrrol-2-ylidene]methyl]-5-[(Z)-[(3E,4R)-3-ethylidene-4-methyl-5-oxo-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid. This chemical is tetrapyrrole prosthetic group of phycocyanin protein.

Physical properties of Phycocyanobilin are: (1)ACD/LogP: 3.828; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 1.02; (4)ACD/LogD (pH 7.4): -0.20; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 4.50; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 10; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 160.95 Å²; (13)Index of Refraction: 1.639; (14)Molar Refractivity: 160.658 cm³; (15)Molar Volume: 446.036 cm³; (16)Polarizability: 63.69×10^-24cm³; (17)Surface Tension: 48.5 dyne/cm; (18)Density: 1.315 g/cm³; (19)Flash Point: 493.339 °C; (20)Enthalpy of Vaporization: 135.85 kJ/mol; (21)Boiling Point: 892.124 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)CCc4c(C)c(/C=C/1\NC(=O)[C@H](C)/C\1=C\C)nc4/C=C3\N=C(\C=C\2/NC(=O)C(/CC)=C/2/C)/C(/C)=C3/CCC(O)=O
(2)Std. InChI: InChI=1S/C33H38N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,13-15,19,35H,8-12H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7+,26-13-,27-14-,28-15-/t19-/m1/s1
(3)Std. InChIKey: INPDFIMLLXXDOQ-UAWLBFNISA-N