Geometry & MOs

Info

ID:

375526

PubChem CID:

134213812

Reduced:

S3O20N23C90H125 (1)

Stoich.:

A3B20C23D90E125 (1)

Weight, g/mol:

1923.927651

ΔHf, kcal/mol:

-658.0

Dipole, Da:

9.83

IP(EA), eV:

 -8.49(-0.66)

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,48S)-N,15-bis(2-amino-2-oxoethyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-3-pentyl-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)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)N3C[C@@H](CC3(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)CCSC)C)CC4=CSC5=CC=CC=C54)CO)CC6=CNC7=CC=CC=C76)C=O)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

DOS

IR

Vibrations