Geometry & MOs

Info

ID:

382457

PubChem CID:

134973618

Reduced:

O5C16H18 (1)

Stoich.:

A5B16C18 (1)

Weight, g/mol:

540.392708

ΔHf, kcal/mol:

-144.95

Dipole, Da:

6.71

IP(EA), eV:

 -9.33(-0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-[5-(oxiran-2-yl)-3,4-dihydropyrazol-5-yl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

Drug info:

PubChemData

Smile

COC1=CC(=O)OC1C(/C=C/C2=CC=CC=C2)(OC)OC

DOS

IR

Vibrations