Geometry & MOs

Info

ID:

297610

PubChem CID:

117623735

Reduced:

NOS2C22H29 (2)

Stoich.:

ABC2D22E29 (2)

Weight, g/mol:

474.298139

ΔHf, kcal/mol:

-33.01

Dipole, Da:

1.11

IP(EA), eV:

 -7.5(-1.66)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[(1R,2R,3aS,9aS)-1-[(3S)-3-(2,2-dimethylpropanoyloxy)octyl]-2-hydroxy-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid

Drug info:

PubChemData

Smile

CCCCC(CC)COC1=C2C=C(SC2=C(C3=C1SC(=C3)C(C)(C)C)OCC(CC)CCCC)C4=CC=C(C5=NSN=C45)C6=CC=C(S6)C(C)(C)C

DOS

IR

Vibrations