Geometry & MOs

Info

ID:

45292

PubChem CID:

10510736

Reduced:

O34C79H124 (1)

Stoich.:

A34B79C124 (1)

Weight, g/mol:

1615.87089

ΔHf, kcal/mol:

-1609.73

Dipole, Da:

8.49

IP(EA), eV:

 -9.52(-0.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R)-3-[(3S,6R,9S,11R,15S,18S,21R,24R,28R,31S,34R,40S,43S,44S)-11,44-dihydroxy-3,6,24,34-tetrakis[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-21-methyl-2,5,8,14,17,20,23,26,30,33,36,39,42-tridecaoxo-31-(3-oxo-3-piperazin-1-ylpropyl)-15-propan-2-yl-28-tridecyl-29-oxa-1,4,7,13,16,19,22,25,32,35,38,41-dodecazatricyclo[41.3.0.09,13]hexatetracontan-40-yl]-3-hydroxypropanamide

Drug info:

PubChemData

Smile

CCCCCCCCCCCC(=O)O[C@@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@H]2[C@@H](O[C@@H]3[C@@H]([C@@H]2OC(=O)C)OC(=O)CCCCCCCCC[C@@H](O[C@H]4[C@H](O3)[C@H]([C@@H]([C@H](O4)C)OC(=O)C)OC(=O)C)CCC)C)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC(=O)[C@@H](C)CC)OC(=O)C)OC(=O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations