Geometry & MOs

Info

ID:

297643

PubChem CID:

117624664

Reduced:

SO19N22C93H130 (1)

Stoich.:

AB19C22D93E130 (1)

Weight, g/mol:

1867.901437

ΔHf, kcal/mol:

-711.29

Dipole, Da:

27.91

IP(EA), eV:

 -7.18(-2.36)

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)-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-42-(1,3-thiazol-5-ylmethyl)-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)C[C@H](C(=O)N(CC(=O)C[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=CNC5=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