Ferricrocin-Iron

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as cyclic peptides. These are compounds containing a cyclic moiety bearing a peptide backbone.

Cyclic peptides

Organic compounds

Organic acids and derivatives

Carboxylic acids and derivatives

Amino acids, peptides, and analogues

Calculated Property

kind Value Source
logP -1.6 ALOGPS
logS -1.4 ALOGPS
Water Solubility 3.17e+01 g/l ALOGPS
IUPAC Name (8R,14S,20R,23R)-14-(hydroxymethyl)-3,28,31-trimethyl-2λ³,29λ³,30λ³,36,37,40-hexaoxa-4,9,12,15,18,21,27,32,38-nonaaza-1-ferrahexacyclo[18.9.6.2⁸,²³.1¹,⁴.1¹,²⁷.1¹,³²]tetraconta-2,28,30-triene-10,13,16,19,22,39-hexone ChemAxon
Traditional IUPAC Name (8R,14S,20R,23R)-14-(hydroxymethyl)-3,28,31-trimethyl-2λ³,29λ³,30λ³,36,37,40-hexaoxa-4,9,12,15,18,21,27,32,38-nonaaza-1-ferrahexacyclo[18.9.6.2⁸,²³.1¹,⁴.1¹,²⁷.1¹,³²]tetraconta-2,28,30-triene-10,13,16,19,22,39-hexone ChemAxon
Molecular Weight 770.546 ChemAxon
Monoisotopic Weight 770.240799672 ChemAxon
SMILES CC1=[O][Fe]2345ON1CCC[C@H]1NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](CCCN(O2)C(C)=[O]3)NC(=O)[C@@H](CCCN(O4)C(C)=[O]5)NC1=O ChemAxon
Molecular Formula C28H44FeN9O13 ChemAxon
InChI InChI=1S/C28H44N9O13.Fe/c1-16(39)35(48)10-4-7-19-25(44)29-14-24(43)32-22(15-38)26(45)30-13-23(42)31-20(8-5-11-36(49)17(2)40)27(46)34-21(28(47)33-19)9-6-12-37(50)18(3)41;/h19-22,38H,4-15H2,1-3H3,(H,29,44)(H,30,45)(H,31,42)(H,32,43)(H,33,47)(H,34,46);/q-3;+3/t19-,20-,21-,22+;/m1./s1 ChemAxon
InChIKey InChIKey=FNBCUYMSQPYITB-WESVPMFNSA-N ChemAxon
Polar Surface Area (PSA) 334.66 ChemAxon
Refractivity 199.47 ChemAxon
Polarizability 71.64 ChemAxon
Rotatable Bond Count 1 ChemAxon
H Bond Acceptor Count 0 ChemAxon
H Bond Donor Count 0 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 6 ChemAxon
Bioavailability 0 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Ferrichrome-iron receptor : in Escherichia coli (strain K12)