Geometry & MOs

Info

ID:

307993

PubChem CID:

125311171

Reduced:

NSO5C23H37 (1)

Stoich.:

ABC5D23E37 (1)

Weight, g/mol:

508.186396

ΔHf, kcal/mol:

-218.48

Dipole, Da:

8.47

IP(EA), eV:

 -9.15(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[2-[(8R,9S,10S,11S,13S,14R,16S,17S)-9-chloro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CCCCC/C=C/C/C=C/C=C/C=C/[C@@H]([C@@H](CCCC(=O)O)O)SC[C@H](C(=O)O)N

DOS

IR

Vibrations