Geometry & MOs

Info

ID:

47563

PubChem CID:

10534420

Reduced:

O17C75H80 (1)

Stoich.:

A17B75C80 (1)

Weight, g/mol:

1258.862832

ΔHf, kcal/mol:

-340.83

Dipole, Da:

7.54

IP(EA), eV:

 -8.53(-0.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(2R,5S,8S,11S,14S,17S,23S,26S,29S,32S)-17-ethyl-14-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-4,7,10,13,19,22,28,32-octamethyl-5,8,23,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-11,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]propanamide

Drug info:

PubChemData

Smile

COC(=O)[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)OCC7=CC=CC=C7)OCC8=CC=CC=C8)OCC9=CC=CC=C9)OCC1=CC=CC=C1)OCC1=CC=CC=C1

DOS

IR

Vibrations