Geometry & MOs

Info

ID:

297644

PubChem CID:

117624684

Reduced:

S2O18N23C89H125 (1)

Stoich.:

A2B18C23D89E125 (1)

Weight, g/mol:

1871.950495

ΔHf, kcal/mol:

-607.09

Dipole, Da:

15.95

IP(EA), eV:

 -6.92(-1.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6S,9S,15R,18S,21S,24S,27S,30S,33S,39S,42S,45S)-N,3-bis(2-amino-2-oxoethyl)-9-benzyl-21,24-dibutyl-18-(3-carbamimidamidopropyl)-33-[(3,4-dimethoxyphenyl)methyl]-30-(hydroxymethyl)-42-(1H-imidazol-5-ylmethyl)-27-(1H-indol-3-ylmethyl)-6,7,22,25,37-pentamethyl-39-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-13-thia-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecazabicyclo[43.3.0]octatetracontane-15-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)N(CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)CCCC)C)CC3=CNC4=CC=CC=C43)CO)CC5=CNC6=CC=CC=C65)C)CC(C)C)CC7=CN=CS7)CC(=O)N)C)C)CC8=CC=CC=C8)C(=O)NCC(=O)N)CCCNC(=N)N

DOS

IR

Vibrations