Geometry & MOs

Info

ID:

375541

PubChem CID:

134213867

Reduced:

SF3O19N23C89H126 (1)

Stoich.:

AB3C19D23E89F126 (1)

Weight, g/mol:

1874.937137

ΔHf, kcal/mol:

-818.98

Dipole, Da:

24.45

IP(EA), eV:

 -7.47(-1.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,50R)-N-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-33,36-dibutyl-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-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-30,42-bis(prop-2-enyl)-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[C@H](C(=O)N[C@@H](CSCC(=O)N[C@H](C(=O)N([C@H](C(=O)NC(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)CN)CC(=O)N)C)C)CC8=CC(=CC=C8)C(F)(F)F)C(=O)NCC(=O)N)CCCNC(=N)N

DOS

IR

Vibrations