Geometry & MOs

Info

ID:

375495

PubChem CID:

134213692

Reduced:

SN16O24C92H118 (1)

Stoich.:

AB16C24D92E118 (1)

Weight, g/mol:

1893.934845

ΔHf, kcal/mol:

-894.18

Dipole, Da:

19.62

IP(EA), eV:

 -8.55(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,4S,10S,13S,20R,22S,28S,31S,34S,37S,40S,43R,49S)-N,4-bis(2-amino-2-oxoethyl)-40-(3-aminopropyl)-34,37-dibutyl-20-hydroxy-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-4-ylmethyl)-25,31-bis(1H-indol-3-ylmethyl)-33,36-dimethyl-16-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51,54-pentadecazatetracyclo[49.4.0.06,10.018,22]pentapentacontane-43-carboxamide

Drug info:

PubChemData

Smile

CCCCC[C@H]1C(=O)N(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=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)CCC(=O)O)CC4=CC=C(C=C4)O)CC5=CNC6=CC=CC=C65)CCC(=O)O)C)CCC(=O)O)CC7=CC=CC=C7)C)C(C)C)CC(=O)O)C

DOS

IR

Vibrations