Geometry & MOs

Info

ID:

297642

PubChem CID:

117624661

Reduced:

S2O19N22C92H128 (1)

Stoich.:

A2B19C22D92E128 (1)

Weight, g/mol:

1891.963686

ΔHf, kcal/mol:

-604.85

Dipole, Da:

2.0

IP(EA), eV:

 -7.44(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6S,9S,15S,21R,27R,30S,33S,36S,39S,42S,45S,48S)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-[1-(1H-imidazol-5-yl)ethyl]-39,45-bis(1H-indol-3-ylmethyl)-19,34,37-trimethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,19,28,31,34,37,40,43,46-dodecazatricyclo[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](CSCC(=O)C[C@H](C(=O)N(CC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)CCCC)C)CC4=CSC5=CC=CC=C54)CO)CC6=CNC7=CC=CC=C76)CC(C)C)C(C)C8=CN=CN8)CC(=O)N)C)CC9=CC=C(C=C9)O)C(=O)NCC(=O)N)CCCNC(=N)N

DOS

IR

Vibrations