Geometry & MOs

Info

ID:

395405

PubChem CID:

135025377

Reduced:

NO8C34H41 (1)

Stoich.:

AB8C34D41 (1)

Weight, g/mol:

480.327101

ΔHf, kcal/mol:

-275.11

Dipole, Da:

5.69

IP(EA), eV:

 -8.98(-0.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,3aS,5Z,6R,7S,7aS)-5-[5-[tert-butyl(dimethyl)silyl]oxypentan-2-ylidene]-6-hydroxy-6-[(1R)-1-(methoxymethoxy)prop-2-enyl]-3,7-dimethyl-1,2,3,3a,7,7a-hexahydroinden-4-one

Drug info:

PubChemData

Smile

CC1(COC(OC1)C2=CC=C(N2C[C@]34[C@H]([C@@H]([C@@H](CO3)OCC5=CC=CC=C5)OCC6=CC=CC=C6)OC(O4)(C)C)C=O)C

DOS

IR

Vibrations