Molecule

(3S,6S)-1-(4-aminobutyl)-3,6,10,13,16-pentabenzyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone

Chemical Information

Molecular Image

InChI	InChI=1S/C51H57N7O6/c52-28-16-17-29-55-36-47(60)57(33-42-24-12-4-13-25-42)38-49(62)58(34-43-26-14-5-15-27-43)37-48(61)56(32-41-22-10-3-11-23-41)35-46(59)53-44(30-39-18-6-1-7-19-39)50(63)54-45(51(55)64)31-40-20-8-2-9-21-40/h1-15,18-27,44-45H,16-17,28-38,52H2,(H,53,59)(H,54,63)/t44-,45-/m0/s1
SMILES	NCCCCN1CC(=O)N(Cc2ccccc2)CC(=O)N(Cc2ccccc2)CC(=O)N(CC(=O)N[C@H](C(=O)N[C@H](C1=O)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1
InChI Key	LVXXEPHCGCIRKW-GSVOJQHPSA-N
Exact Mass	864.042 g/mol

6 Related Dataset(s) ⌄

13C nuclear magnetic resonance spectroscopy (13C NMR)

1H nuclear magnetic resonance spectroscopy (1H NMR)

1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

1H--1H correlation spectroscopy (1H-1H COSY)

high-performance liquid chromatography (HPLC)

mass spectrometry (MS)

Metadata Information

Field	Value
NFDI4Chem Molecule ID	nfdi4chem-mol2531
Source
Alternate Name

Field	Value
No additional information available for this Dataset.

Data-Source Molecule ID	Data-Source
155919828	pubchem
The data in this table is sourced from UniChem at EBI.