DOTATOC

Structure from the cited PubChem record (unlabelled ligand, or the labelled form when PubChem only describes that one). Conformer: RDKit (computed conformer, indicative). Rotate with the mouse or a finger.

Properties (PubChem)

Molecular formula

C65H92N14O18S2

Molar mass (g/mol)

1,421.6

Exact mass (Da)

1,420.6155

XLogP

-7.2

H-bond donors

17

H-bond acceptors

25

Rotatable bonds

26

Heavy atoms

99

InChIKey

RZHKDBRREKOZEW-AAXZNHDCSA-N

PubChem record

CID 158782 ↗

IUPAC name

2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

SMILES

C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)N[C@H](CO)[C@@H](C)O)O