Geometry & MOs

Info

ID:

298462

PubChem CID:

117649976

Reduced:

S3N6O18C46H64 (1)

Stoich.:

A3B6C18D46E64 (1)

Weight, g/mol:

309.209264

ΔHf, kcal/mol:

-779.92

Dipole, Da:

8.76

IP(EA), eV:

 -9.12(-0.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2Z)-2-[(8S,9S,10R,13S,14S)-10,13-dimethyl-11-oxo-2,3,6,7,8,9,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]acetonitrile

Drug info:

PubChemData

Smile

CCSC1CC(=O)N(C1=O)CCOCCN2C(=O)CC(C2=O)OCC(COC3CC(=O)N(C3=O)CCOCCN4C(=O)CC(C4=O)SCC)COC5CC(=O)N(C5=O)CCOCCN6C(=O)CC(C6=O)SCC

DOS

IR

Vibrations