Geometry & MOs

Info

ID:

375499

PubChem CID:

134213702

Reduced:

SN17O19C91H115 (1)

Stoich.:

AB17C19D91E115 (1)

Weight, g/mol:

1937.87053

ΔHf, kcal/mol:

-678.17

Dipole, Da:

6.59

IP(EA), eV:

 -8.63(-0.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,4S,10S,13S,16S,22S,25S,28S,31S,34S,37S,40S,43R,49S)-N,4-bis(2-amino-2-oxoethyl)-31-(1-benzothiophen-3-ylmethyl)-34,37-dibutyl-40-(3-carbamimidamidopropyl)-28-(hydroxymethyl)-49-[(4-hydroxyphenyl)methyl]-13-(1H-imidazol-5-ylmethyl)-25-(1H-indol-3-ylmethyl)-33,36-dimethyl-16-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50,53-pentadecaoxo-52-oxa-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.3.0.06,10.018,22]tetrapentacontane-43-carboxamide

Drug info:

PubChemData

Smile

CCCC[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(CC(=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(C(=O)N1C)CC2=CC=CC=C2)C)CC3=CC=CC=C3)C(=O)NCC(=O)N)CC(C)C)CC4=CC=C(C=C4)O)CC5=CNC6=CC=CC=C65)C)CC7=CC=C(C=C7)O)CC8=CN=CC=C8)C(C)C)CC(=O)O)C

DOS

IR

Vibrations