Geometry & MOs

Info

ID:

227502

PubChem CID:

87561878

Reduced:

Cl2S2N8O10C41H42 (1)

Stoich.:

A2B2C8D10E41F42 (1)

Weight, g/mol:

452.259416

ΔHf, kcal/mol:

-225.89

Dipole, Da:

2.23

IP(EA), eV:

 -9.39(-1.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-3-[(2R,5aR,6S,7R,8aS)-6-[[dimethyl(2-methylpropyl)silyl]oxymethyl]-7-(oxan-2-yloxy)-3,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-2-yl]prop-2-enoic acid

Drug info:

PubChemData

Smile

CC(C)(C)CN(CC1=NN(C(=C1)S(=O)(=O)C2=CN=CC=C2)C3=CC=CC=C3Cl)C(=O)O.CNCC1=NN(C(=C1)S(=O)(=O)C2=CN=CC=C2)C3=CC=CC=C3Cl.C(=C/C(=O)O)\C(=O)O

DOS

IR

Vibrations