(1S,4S,13S,16S,19R,22S,25S,28R,31S,37S,40R,41R,44R,47S,50S,53R,56R,65S,70R)-44-amino-47-(4-aminobutyl)-37-(2-amino-2-oxo-ethyl)-50-(3-amino-3-oxo-propyl)-4,16,22-tribenzyl-31-[(R)-carboxy(hydroxy)methyl]-25-isopropyl-41,70-dimethyl-2,5,8,14,17,20,23,26,29,32,35,38,45,48,51,54,57,67-octadecaoxo-42,69,72-trithia-3,6,9,15,18,21,24,27,30,33,36,39,46,49,52,55,58,60,66-nonadecazapentacyclo[38.18.9.319,56.328,53.09,13]triheptacontane-65-carboxylic acid

化合物标识与属性

CAS

1391-36-2

PubChem CID

176448545

SMILES

C[C@@H]1[C@H]2C(=N[C@H](C(=N[C@H](C(=N[C@H]3CSC[C@H]4C(=N[C@@H](CS1)C(=N[C@@H](CNCCCC[C@H](N=C([C@H]([C@H](SC[C@@H](C(=N[C@H](C(=N[C@H](C(=N4)O)CCC(=N)O)O)CCCCN)O)N)C)N=C([C@@H](N=C(CN=C([C@@H](N=C3O)[C@H](C(=O)O)O)O)O)CC(=N)O)O)O)C(=O)O)C(=N[C@H](C(=NCC(=O)N5CCC[C@H]5C(=N[C@H](C(=N2)O)CC6=CC=CC=C6)O)O)CC7=CC=CC=C7)O)O)O)O)C(C)C)O)CC8=CC=CC=C8)O

Canonical SMILES

CC(C)[C@@H]1N=C(O)[C@H](Cc2ccccc2)N=C(O)[C@H]2N=C(O)[C@H](Cc3ccccc3)N=C(O)[C@@H]3CCCN3C(=O)CN=C(O)[C@H](Cc3ccccc3)N=C(O)[C@@H]3CNCCCC[C@@H](C(=O)O)N=C(O)[C@H]4N=C(O)[C@H](CC(=N)O)N=C(O)CN=C(O)[C@H]([C@@H](O)C(=O)O)N=C(O)[C@H](CSC[C@H](N=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](CCCCN)N=C(O)[C@@H](N)CS[C@@H]4C)C(O)=N[C@@H](CS[C@@H]2C)C(O)=N3)N=C1O