Geometry & MOs

Info

ID:

82796

PubChem CID:

49856548

Reduced:

O3C26H44 (1)

Stoich.:

A3B26C44 (1)

Weight, g/mol:

404.329045

ΔHf, kcal/mol:

-200.39

Dipole, Da:

4.92

IP(EA), eV:

 -8.54(0.47)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,3R)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,6S)-6-hydroxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-methylcyclohexane-1,3-diol

Drug info:

PubChemData

Smile

CC1[C@@H](CC(=C/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCC[C@H](C)O)C)C[C@H]1O)O

DOS

IR

Vibrations