Geometry & MOs

Info

ID:

375547

PubChem CID:

134213883

Reduced:

SF3O19N24C92H129 (1)

Stoich.:

AB3C19D24E92F129 (1)

Weight, g/mol:

1840.919529

ΔHf, kcal/mol:

-818.9

Dipole, Da:

10.36

IP(EA), eV:

 -7.8(-1.11)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,4S,7S,13S,16S,19S,25R,28S,31S,34S,37S,40S,43S,48R)-4-(aminomethyl)-N,13-bis(2-amino-2-oxoethyl)-19-[(4-aminophenyl)methyl]-31,34-dibutyl-28-(3-carbamimidamidopropyl)-48-hydroxy-40-(hydroxymethyl)-37,43-bis(1H-indol-3-ylmethyl)-16,17,32,35,50-pentamethyl-3,6,12,15,18,21,27,30,33,36,39,42,45,52-tetradecaoxo-23-thia-2,5,11,14,17,20,26,29,32,35,38,41,44,53-tetradecazatetracyclo[44.5.2.07,11.049,53]tripentacontane-25-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)N3C[C@@H](CC3C(=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)O)CC(C)C)CC8=CN=CN8)CC(=O)N)C)C)CC9=CC(=CC=C9)C(F)(F)F)C(=O)NCC(N)O)CCCNC(=N)N

DOS

IR

Vibrations