Geometry & MOs

Info

ID:

151370

PubChem CID:

53801154

Reduced:

S2O6N8C22H29 (1)

Stoich.:

A2B6C8D22E29 (1)

Weight, g/mol:

328.203845

ΔHf, kcal/mol:

-110.37

Dipole, Da:

9.96

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.756454

Charge, e:

 0

Chem-info

IUPAC name:

(8S,9S,10R,11S,13S,14S)-11-hydroxy-17-(2-hydroxyethylidene)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one

Drug info:

PubChemData

Smile

CCON=C(C1=NSC(=N1)N)C(=O)N[C@H]2[C@H]3N(C2=O)C(=C(CS3)C[N+]45CCC(CC4)(CC5)C(=O)N)C(=O)O

DOS

IR

Vibrations