Geometry & MOs

Info

ID:

220678

PubChem CID:

85202595

Reduced:

NSO8C30H38 (1)

Stoich.:

ABC8D30E38 (1)

Weight, g/mol:

652.343145

ΔHf, kcal/mol:

-276.93

Dipole, Da:

9.25

IP(EA), eV:

0.0(0.0)

Spin(Sz, S2):

0.500000, 1.460275

Charge, e:

0

Chem-info

IUPAC name:

dibenzyl 2-[5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-(7-methoxy-7-oxoheptylidene)cyclopentyl]-2-methylpropanedioate

Drug info:

PubChemData

Smile

C1COCCOCCOC2=C(C=CC(=C2)C=CC3=[N+](C4=CC=CC=C4S3)CCCCC(=O)O)OCCOCCO1

DOS

IR

Vibrations