Geometry & MOs

Info

ID:

128062

PubChem CID:

51029276

Reduced:

ClN2O6C20H21 (1)

Stoich.:

AB2C6D20E21 (1)

Weight, g/mol:

426.261754

ΔHf, kcal/mol:

-230.0

Dipole, Da:

4.49

IP(EA), eV:

 -8.6(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,5S)-7-[(1R,2R,6R,8S,8aS)-6-hydroxy-8-[(2R)-1-hydroxy-2-methylbutoxy]-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)Cl)NC(=O)COC(=O)CN2C(=O)[C@@H]3[C@@H]4CC[C@H](C4)[C@H]3C2=O

DOS

IR

Vibrations