Geometry & MOs

Info

ID:

375523

PubChem CID:

134213801

Reduced:

SN16O18C97H120 (1)

Stoich.:

AB16C18D97E120 (1)

Weight, g/mol:

1898.00253

ΔHf, kcal/mol:

-627.63

Dipole, Da:

13.55

IP(EA), eV:

 -8.43(-1.7)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6S,9S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-6-(aminomethyl)-N,15-bis(2-amino-2-oxoethyl)-33,36-dibutyl-21-[(4-tert-butylphenyl)methyl]-30-(3-carbamimidamidopropyl)-50-hydroxy-42-(hydroxymethyl)-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-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(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=CC=C3)C(=O)NCC(=O)N)CC(C)C)CC4=CC=C(C=C4)O)CC5=CNC6=CC=CC=C65)C)CC7=CC8=CC=CC=C8C=C7)CC9=CC=CC=C9)C)C(C)C)CC(=O)O)C

DOS

IR

Vibrations