Uroporphyrin I ethyl ester from bovine porphyric urine

Catalog Number

ACM54090856

Product Name

Uroporphyrin I ethyl ester from bovine porphyric urine

Structure

CAS

54090-85-6

Category

Heterocyclic Organic Compound

Synonyms

UROPORPHYRIN I ETHYL ESTER;54090-85-6;DTXSID80657576;FT-0750997;C-55043;Uroporphyrin I ethyl ester from bovine porphyric urine;2,2',2'',2'''-[3,8,13,18-Tetrakis(3-ethoxy-3-oxopropyl)porphyrin-2,7,12,17-tetrayl]tetraacetic acid;21H,23H-Porphine-2,7,12,17-tetrapropanoic acid, 3,8,13,18-tetrakis(2-ethoxy-2-oxoethyl)-, tetraethyl ester;

IUPAC Name

2-[7,12,17-tris(carboxymethyl)-3,8,13,18-tetrakis(3-ethoxy-3-oxopropyl)-21,22-dihydroporphyrin-2-yl]acetic acid;

Molecular Weight

942.972g/mol

Molecular Formula

C48H54N4O16;

Canonical SMILES

CCOC(=O)CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)CC(=O)O)CCC(=O)OCC)CC(=O)O)CCC(=O)OCC)CC(=O)O)CCC(=O)OCC)CC(=O)O;

InChI

InChI=1S/C48H54N4O16/c1-5-65-45(61)13-9-25-29(17-41(53)54)37-22-34-27(11-15-47(63)67-7-3)31(19-43(57)58)39(51-34)24-36-28(12-16-48(64)68-8-4)32(20-44(59)60)40(52-36)23-35-26(10-14-46(62)66-6-2)30(18-42(55)56)38(50-35)21-33(25)49-37/h21-24,49-50H,5-20H2,1-4H3,(H,53,54)(H,55,56)(H,57,58)(H,59,60);

InChI Key

PCDVIWJUMUKZAU-UHFFFAOYSA-N;

Storage

−20°C

Complexity

1770

Covalently-Bonded Unit Count

1

Exact Mass

942.353g/mol

H-Bond Acceptor

18

H-Bond Donor

6

Heavy Atom Count

68

Monoisotopic Mass

942.353g/mol

Rotatable Bond Count

28

Topological Polar Surface Area

312A^2

MSDS

COA

Spec Sheet