Geometry & MOs

Info

ID:

375546

PubChem CID:

134213880

Reduced:

SO20N24C90H126 (1)

Stoich.:

AB20C24D90E126 (1)

Weight, g/mol:

1962.953864

ΔHf, kcal/mol:

-596.63

Dipole, Da:

18.31

IP(EA), eV:

 -7.74(-3.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-N-(2-amino-2-hydroxyethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-21-[[3-(trifluoromethyl)phenyl]methyl]-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carboxamide

Drug info:

PubChemData

Smile

CCCC[C@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)NC(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](C(=O)N3CCCC3(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C)CC4=CNC5=CC=CC=C54)CO)CC6=CNC7=CC=CC=C76)C=O)CC(C)C)CC8=CN=CN8)CC(=O)N)C)C)CC9=CC=C(C=C9)O)C(=O)NCC(=O)N)CCCNC(=N)N)COCC)C

DOS

IR

Vibrations