1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[7,12-bis[1-[2-amino-3-(methylamino)-3-oxopropyl]sulfanylethyl]-18-(2-carboxyethyl)-3,8,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)

2.1.2 InChI

InChI=1S/C42H54N8O6S2.Fe/c1-19-25(9-11-37(51)52)33-16-34-26(10-12-38(53)54)20(2)30(48-34)14-35-40(24(6)58-18-28(44)42(56)46-8)22(4)32(50-35)15-36-39(21(3)31(49-36)13-29(19)47-33)23(5)57-17-27(43)41(55)45-7;/h13-16,23-24,27-28H,9-12,17-18,43-44H2,1-8H3,(H6,45,46,47,48,49,50,51,52,53,54,55,56);/q;+2/p-2

2.1.3 InChI Key

WFVBWSTZNVJEAY-UHFFFAOYSA-L

2.1.4 Canonical SMILES

CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C(C)SCC(C(=O)NC)N)C)C(C)SCC(C(=O)NC)N)C)C(=C3CCC(=O)O)C)CCC(=O)O.[Fe+2]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Ncgc00181302-01

2.3 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₄₂H₅₂FeN₈O₆S₂
Molecular Weight	884.9 g/mol
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	16
Exact Mass	884.280059 g/mol
Monoisotopic Mass	884.280059 g/mol
Topological Polar Surface Area	262 Å²
Heavy Atom Count	59
Formal Charge	0
Complexity	2020
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	4
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Cytochrome C

Cytochrome C

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