Geometry & MOs

Info

ID:

307160

PubChem CID:

125275534

Reduced:

S2N3O3C10H17 (1)

Stoich.:

A2B3C3D10E17 (1)

Weight, g/mol:

428.329045

ΔHf, kcal/mol:

-75.7

Dipole, Da:

3.66

IP(EA), eV:

 -9.83(-1.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,3S,5Z)-5-[(2Z)-2-[(1R,3aR,7aS)-1-[(E,2R,5S,6S)-7-hydroxy-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

Drug info:

PubChemData

Smile

CCCCS(=O)(=O)[C@@H]1N=NC(=NC(=O)C(C)C)S1

DOS

IR

Vibrations