Geometry & MOs

Info

ID:

47584

PubChem CID:

10534496

Reduced:

NO8C28H37 (2)

Stoich.:

AB8C28D37 (2)

Weight, g/mol:

1349.857412

ΔHf, kcal/mol:

-532.2

Dipole, Da:

12.44

IP(EA), eV:

 -5.69(-0.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(3S,6S,9S,12S,15R,18S,21S,24S,27S,33R,34S,36R)-3-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-4,7,10,13,15,18,22,28,31,34-decamethyl-9,12,21,27-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-6,24-di(propan-2-yl)-35-oxa-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-36-yl]benzoic acid

Drug info:

PubChemData

Smile

C[N+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC)C[C@H](C(=O)OCCCCCCOC(=O)[C@@H](C[N+]4(CCC5=CC(=C(C=C5[C@H]4CC6=CC(=C(C=C6)OC)OC)OC)OC)C)OC=O)OC=O

DOS

IR

Vibrations