Geometry & MOs

Info

ID:

215602

PubChem CID:

85084968

Reduced:

SN2O18C56H60 (1)

Stoich.:

AB2C18D56E60 (1)

Weight, g/mol:

1082.426491

ΔHf, kcal/mol:

-605.44

Dipole, Da:

7.37

IP(EA), eV:

 -9.41(-1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5,10,15,20,25,30-hexakis(hydroxymethyl)-42-oct-7-enoxy-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41-undecol

Drug info:

PubChemData

Smile

CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)OC(=O)OCCS(=O)(=O)C7=CC=C(C=C7)N)O)OC(=O)C8=CC=CC=C8)(CO4)OC(=O)C)O)C)OC(=O)C

DOS

IR

Vibrations