Geometry & MOs

Info

ID:

394378

PubChem CID:

135022887

Reduced:

SO3C34H50 (1)

Stoich.:

AB3C34D50 (1)

Weight, g/mol:

398.354866

ΔHf, kcal/mol:

-150.32

Dipole, Da:

5.79

IP(EA), eV:

 -8.39(-0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4E,7aR)-4-[(2R)-2-methoxy-2-(2-methylidene-1-bicyclo[3.1.0]hexanyl)ethylidene]-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-indene

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)O[C@H]2CCC(=C)/C(=C\C=C\3/CCC[C@]4(C3CCC4[C@H](C)CCCC(C)C)C)/C2

DOS

IR

Vibrations