Geometry & MOs

Info

ID:

375535

PubChem CID:

134213852

Reduced:

SO20N22C95H136 (1)

Stoich.:

AB20C22D95E136 (1)

Weight, g/mol:

1948.996383

ΔHf, kcal/mol:

-851.73

Dipole, Da:

15.99

IP(EA), eV:

 -7.94(-0.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,4S,7S,11R,13S,16S,19S,22S,25S,28S,31S,34R,40S,43S,46S)-7,19-bis(4-aminobutyl)-N-(2-amino-2-oxoethyl)-25,28-dibutyl-31-(3-carbamimidamidopropyl)-11,48-dihydroxy-40-[(4-hydroxyphenyl)methyl]-4-(1H-imidazol-4-ylmethyl)-16,22-bis(1H-indol-3-ylmethyl)-24,27,42,43-tetramethyl-2,5,8,14,17,20,23,26,29,32,38,41,44,53-tetradecaoxo-36-thia-3,6,9,15,18,21,24,27,30,33,39,42,45,52-tetradecazatetracyclo[44.5.2.09,13.049,52]tripentacont-48-ene-34-carboxamide

Drug info:

PubChemData

Smile

CCCCC[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](C[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)CCCCN)CC6=CNC7=CC=CC=C76)O)CCCCN)CC8=CNC=N8)CC(=O)O)C)C)CC9=CC=C(C=C9)O)C(=O)NCC(=O)N)CC(C)C

DOS

IR

Vibrations