Geometry & MOs

Info

ID:

178778

PubChem CID:

76381245

Reduced:

S3N12O12C30H38 (1)

Stoich.:

A3B12C12D30E38 (1)

Weight, g/mol:

360.149222

ΔHf, kcal/mol:

-361.1

Dipole, Da:

3.19

IP(EA), eV:

 -9.26(-1.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

17-acetyl-6-chloro-17-hydroxy-13-methyl-16-methylidene-2,8,9,10,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-one

Drug info:

PubChemData

Smile

CN(C)CCN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=C(C=C4)NC(=O)OCC(C(=O)O)N)NC(=O)N5CCN(C5=O)S(=O)(=O)C)SC2)C(=O)O

DOS

IR

Vibrations