Geometry & MOs

Info

ID:

328401

PubChem CID:

126705983

Reduced:

N2S3O9C33H52 (1)

Stoich.:

A2B3C9D33E52 (1)

Weight, g/mol:

682.24163

ΔHf, kcal/mol:

-371.55

Dipole, Da:

6.79

IP(EA), eV:

 -9.43(-1.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenylbutyl]cyclopentyl]-N-[[(4R,6R)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonyl]hept-5-enamide

Drug info:

PubChemData

Smile

CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)OCC/C=N/S(=O)(=O)C2=CC3=C(S2)S(=O)(=O)[C@H](C[C@@H]3NCC)C)O)O)O

DOS

IR

Vibrations