Geometry & MOs

Info

ID:

224939

PubChem CID:

85732577

Reduced:

IS2H13C16 (1)

Stoich.:

AB2C13D16 (1)

Weight, g/mol:

956.445926

ΔHf, kcal/mol:

77.29

Dipole, Da:

2.79

IP(EA), eV:

 -8.45(-1.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-oxo-4-[[5,11,17,23-tetratert-butyl-27-(3,5-dinitrobenzoyl)oxy-26,28-dihydroxy-2-methyl-25-pentacyclo[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-dodecaenyl]oxy]butanoic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CC2=CC(=[S+]S2)C3=CC=CC=C3.[I-]

DOS

IR

Vibrations