Geometry & MOs

Info

ID:

375537

PubChem CID:

134213855

Reduced:

SN22O22C93H130 (1)

Stoich.:

AB22C22D93E130 (1)

Weight, g/mol:

1842.939202

ΔHf, kcal/mol:

-610.98

Dipole, Da:

18.02

IP(EA), eV:

 -6.56(-2.69)

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)-N-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-33,36-dibutyl-6-(1H-imidazol-4-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)-21-(pyridin-2-ylmethyl)-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)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)CCCN)CC8=CNC=N8)CC(=O)O)C)C)CCC9=CC=C(C=C9)O)C(=O)NCC(=O)N)CCC(=O)O

DOS

IR

Vibrations