Geometry & MOs

Info

ID:

218779

PubChem CID:

85089958

Reduced:

N4O7C26H28 (1)

Stoich.:

A4B7C26D28 (1)

Weight, g/mol:

508.267233

ΔHf, kcal/mol:

-220.84

Dipole, Da:

7.04

IP(EA), eV:

 -9.38(-1.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-[(11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)methoxy]-3,5-dihydroxy-7-oxoheptanoic acid

Drug info:

PubChemData

Smile

CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=[N+](C(=CC5=C4C)CNC(=O)OC(C)(C)C)[O-])O

DOS

IR

Vibrations