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Bilirubin dimethyl ester

CAT: 0024-sc-263028Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-263028Size:10 mg
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CAS Number
19792-68-8

Chemical Information

Bilirubin dimethyl ester
CAS Number19792-68-8
PubChem CID5942341
IUPAC Namemethyl 3-[5-[(Z)-(4-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-2-[[5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoate
Molecular FormulaC35H40N4O6
Molecular Weight612.7
XLogP3.6
Topological Polar Surface Area142
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count14
Heavy Atom Count45
Formal Charge0
Complexity1370
SMILES
CC1=C(NC(=C1CCC(=O)OC)CC2=C(C(=C(N2)/C=C\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)OC)/C=C\4/C(=C(C(=O)N4)C=C)C
InChI
InChI=1S/C35H40N4O6/c1-9-22-21(6)34(42)39-29(22)16-27-20(5)25(12-14-33(41)45-8)31(37-27)17-30-24(11-13-32(40)44-7)19(4)26(36-30)15-28-18(3)23(10-2)35(43)38-28/h9-10,15-16,36-37H,1-2,11-14,17H2,3-8H3,(H,38,43)(H,39,42)/b28-15-,29-16-
InChIKey
UWZUXDQSJUVVTL-FLZZTMJYSA-N
Chemical Structure
2D Structure
2D structure of Bilirubin dimethyl ester
CAS: 19792-68-8
CID: 5942341
Formula: C35H40N4O6
MW: 612.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight612.7
XLogP33.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count14
Exact Mass612.29478501
Monoisotopic Mass612.29478501
Topological Polar Surface Area142 Ų
Heavy Atom Count45
Formal Charge0
Complexity1370
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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