Geometry & MOs

Info

ID:

54477

PubChem CID:

17388744

Reduced:

ClON5C17H26 (1)

Stoich.:

ABC5D17E26 (1)

Weight, g/mol:

436.318875

ΔHf, kcal/mol:

27.02

Dipole, Da:

34.87

IP(EA), eV:

 -6.18(-2.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 4-[(3R,7R,12S)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=C1)C)NC(=O)C[N+]23CN4CN(C2)CN(C4)C3)C.[Cl-]

DOS

IR

Vibrations