Geometry & MOs

Info

ID:

297338

PubChem CID:

117615347

Reduced:

FSN17O18C94H120 (1)

Stoich.:

ABC17D18E94F120 (1)

Weight, g/mol:

1940.917855

ΔHf, kcal/mol:

-621.36

Dipole, Da:

40.47

IP(EA), eV:

 -7.42(-2.98)

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,50R)-N-(2-amino-2-oxoethyl)-15-(2-aminoprop-2-enyl)-39-(1-benzothiophen-3-ylmethyl)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-21-[(4-chlorophenyl)methyl]-50-hydroxy-42-(hydroxymethyl)-6-(1H-imidazol-5-ylmethyl)-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-17-methylidene-3-(2-methylpropyl)-2,5,8,14,20,23,29,32,35,38,41,44,47-tridecaoxo-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(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCC(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)CC2=CC=CC=C2)C)CC3=CC=C(C=C3)F)C(=O)NCC(=O)N)CC(C)C)CC4=CC=C(C=C4)O)CC5=CNC6=CC=CC=C65)C)CC7=CC=C(C=C7)CN)CC8=CC=CC=C8)C)C(C)C)CC(=O)O)C

DOS

IR

Vibrations