Geometry & MOs

Info

ID:

375548

PubChem CID:

134213896

Reduced:

SO19N24C87H124 (1)

Stoich.:

AB19C24D87E124 (1)

Weight, g/mol:

1943.863337

ΔHf, kcal/mol:

-756.68

Dipole, Da:

16.56

IP(EA), eV:

 -8.59(-0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6S,9S,15S,18S,21S,30S,33S,36S,39S,42S,45S,49R)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-36-butyl-30-(3-carbamimidamidopropyl)-47-formyl-49-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-33-(2-methylsulfanylethyl)-2,5,8,14,17,20,23,29,32,35,38,41,44-tridecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[45.3.0.09,13]pentacontane-27-carboxamide

Drug info:

PubChemData

Smile

CCCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSCC(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H]3CC(C4[C@@H](CC(N4C3=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)CCCC)C)CC5=CNC6=CC=CC=C65)CO)CC7=CNC8=CC=CC=C87)O)C)CN)CC(=O)N)C)C)CC9=CC=C(C=C9)N)C(=O)NCC(=O)N)CCCNC(=N)N

DOS

IR

Vibrations