Geometry & MOs

Info

ID:

375508

PubChem CID:

134213727

Reduced:

SN16O18C92H118 (1)

Stoich.:

AB16C18D92E118 (1)

Weight, g/mol:

1808.893314

ΔHf, kcal/mol:

-658.89

Dipole, Da:

26.06

IP(EA), eV:

 -7.73(-1.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6S,9S,15R,18S,24S,27S,30S,33S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-24-butyl-18-(4-carbamimidamidobutyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-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]2CC3=C(C=C(C=C3)O)N(C2=O)CC(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)N[C@@H](CSCC(=O)N[C@H](C(N([C@H](C(=O)N1C)CC4=CC=CC=C4)C)O)CC5=CC=CC=C5)CNCC(=O)N)CC(C)C)CC6=CC=C(C=C6)O)CC7=CNC8=CC=CC=C87)CC9=CC=CC=C9C)C(C)C)CC(=O)O)C

DOS

IR

Vibrations