N-{3-[(2S,5S,8S,14R)-14-benzyl-5,8-bis[3-(N-hydroxyacetamido)propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]propyl}-N-hydroxyacetamide iron|N-{3-[(2S,5S,8S,14R)-14-benzyl-5...

General Information

Structure

Molecular Formula

C₃₄H₅₁FeN₉O₁₂

Molecular Mass

833.66684

Exact Mass

833.30065562

Charge

InChI

InChI=1S/C34H51N9O12.Fe/c1-21(44)41(53)15-7-12-25-31(49)35-20-30(48)38-28(18-24-10-5-4-6-11-24)32(50)36-19-29(47)37-26(13-8-16-42(54)22(2)45)33(51)40-27(34(52)39-25)14-9-17-43(55)23(3)46;/h4-6,10-11,25-28,53-55H,7-9,12-20H2,1-3H3,(H,35,49)(H,36,50)(H,37,47)(H,38,48)(H,39,52)(H,40,51);/t25-,26-,27-,28+;/m0./s1

InChIKey

SJKVBDKBQHKHPK-OVSNALSBSA-N

Canonic Smiles

O=C1CNC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N1)CCCN(C(=O)C)O)CCCN(C(=O)C)O)CCCN(C(=O)C)O)Cc1ccccc1.[Fe]

Isomeric Smiles

[Fe].ON(C(=O)C)CCC[C@@H]1NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC1=O)CCCN(O)C(=O)C)Cc1ccccc1)CCCN(O)C(=O)C

Calculated Properties

JChem

Acid pKa

7.93309

H Acceptors

H Donor

LogD (pH = 5.5)

-4.984323

LogD (pH = 7.4)

-5.1035986

Log P

-4.9827294

Molar Refractivity

191.1744

Polarizability

74.29898

Polar Surface Area

296.22

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

N-{3-[(2S,5S,8S,14R)-14-benzyl-5,8-bis[3-(N-hydroxyacetamido)propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]propyl}-N-hydroxyacetamide iron

IUPAC Traditional name

N-{3-[(2S,5S,8S,14R)-14-benzyl-5,8-bis[3-(N-hydroxyacetamido)propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexaazacyclooctadecan-2-yl]propyl}-N-hydroxyacetamide iron

Synonyms

Phenylferricrocin-Iron

Names and Identifiers

Registration numbers

PubChem CID

46936441

PubChem SID

16096580546508109

Registration numbers

Properties

No Data Available

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