Geometry & MOs

Info

ID:

297645

PubChem CID:

117624687

Reduced:

SO20N23C89H129 (1)

Stoich.:

AB20C23D89E129 (1)

Weight, g/mol:

1878.971565

ΔHf, kcal/mol:

-766.48

Dipole, Da:

16.81

IP(EA), eV:

 -7.41(-0.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27,33-bis(1H-indol-3-ylmethyl)-6,7,14,14,22,25,37-heptamethyl-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[C@H](C(=O)N[C@@H](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)N(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)CCCC)C)CC3=CNC4=CC=CC=C43)CO)CC5=CC(=C(C=C5)OC)OC)C)CC(C)C)CC6=CN=CN6)CC(=O)N)C)C)CC7=CC=CC=C7)C(=O)NCC(=O)N)CCCNC(=N)N

DOS

IR

Vibrations