Geometry & MOs

Info

ID:

328400

PubChem CID:

126705892

Reduced:

F3O7C45H71 (1)

Stoich.:

A3B7C45D71 (1)

Weight, g/mol:

716.283495

ΔHf, kcal/mol:

-537.15

Dipole, Da:

2.3

IP(EA), eV:

 -9.61(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3E)-3-[[(4S,6S)-4-(ethylamino)-6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-2-yl]sulfonylimino]propyl] (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate

Drug info:

PubChemData

Smile

CCC(C)C(CC)C(CC)C(CC)C(CC)CCCCOC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](COC2=CC=CC(=C2)C(F)(F)F)O)O)OC(=O)C

DOS

IR

Vibrations