Geometry & MOs

Info

ID:

308239

PubChem CID:

125324357

Reduced:

S2O4N5C16H19 (1)

Stoich.:

A2B4C5D16E19 (1)

Weight, g/mol:

589.288697

ΔHf, kcal/mol:

-45.64

Dipole, Da:

4.99

IP(EA), eV:

 -9.16(-1.59)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-hydroxy-4-[[4-[2-[(8R,9R,10R,13S,14R,17S)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoyl]amino]-3,3-dimethylbutanoic acid

Drug info:

PubChemData

Smile

C1CS(=O)(=O)C[C@@H]1N2[C@@H](CC(=N2)C3=CC=CC=C3)NS(=O)(=O)C4=NC=NC4

DOS

IR

Vibrations