Geometry & MOs

Info

ID:

127741

PubChem CID:

51013299

Reduced:

NSO5C21H27 (1)

Stoich.:

ABC5D21E27 (1)

Weight, g/mol:

589.29993

ΔHf, kcal/mol:

-184.37

Dipole, Da:

5.74

IP(EA), eV:

 -9.78(-0.97)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-[(10R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[4-(3-nitrooxypropyl)piperazin-1-yl]acetate

Drug info:

PubChemData

Smile

C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)C(=O)COC(=O)C[C@@H]3C[C@@H]4CC[C@H]3C4

DOS

IR

Vibrations