Geometry & MOs

Info

ID:

395089

PubChem CID:

135024625

Reduced:

N2C39H45 (1)

Stoich.:

A2B39C45 (1)

Weight, g/mol:

853.443892

ΔHf, kcal/mol:

62.09

Dipole, Da:

1.44

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.826650

Charge, e:

 0

Chem-info

IUPAC name:

[(4R,7S,10R,12R)-10-[tert-butyl(dimethyl)silyl]oxy-1-[tert-butyl(diphenyl)silyl]oxy-7-hydroxy-13-[methoxy(methyl)amino]-12-methyl-6-methylidene-13-oxotridecan-4-yl] 4-methylbenzenesulfonate

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)C2=C(C=C(C=C2)C(C)(C)C)N3C=[N+]([C@H]([C@@H]3C4=CC=CC=C4)C5=CC=CC=C5)C6CCCCC6)C

DOS

IR

Vibrations