Geometry & MOs

Info

ID:

394377

PubChem CID:

135022886

Reduced:

O2C23H28 (1)

Stoich.:

A2B23C28 (1)

Weight, g/mol:

538.348067

ΔHf, kcal/mol:

-35.27

Dipole, Da:

1.75

IP(EA), eV:

-8.92(0.04)

Spin(Sz, S2):

None, None

Charge, e:

0

Chem-info

IUPAC name:

[(1S,3Z)-3-[(2E)-2-[(7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] 4-methylbenzenesulfonate

Drug info:

PubChemData

Smile

CC12CCC3C(C1CCC2=O)CCC45C36C4C7C=CCC7C6CC5=O

DOS

IR

Vibrations