Geometry & MOs

Info

ID:

47524

PubChem CID:

10533829

Reduced:

Cl2S2N3O6C50H55 (1)

Stoich.:

A2B2C3D6E50F55 (1)

Weight, g/mol:

946.39334

ΔHf, kcal/mol:

-186.48

Dipole, Da:

6.95

IP(EA), eV:

 -8.59(-0.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

26,28-bis(5-bromopentoxy)-5,11,17,23-tetratert-butylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-25,27-diol

Drug info:

PubChemData

Smile

CCOC(=O)[C@H](CSCC1=CC=CC=C1)NC(=O)[C@H](COC(=O)CCCC2=CC=C(C=C2)N(CCCl)CCCl)NC(=O)CSC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5

DOS

IR

Vibrations