Geometry & MOs

Info

ID:

230679

PubChem CID:

87571641

Reduced:

O6C15H26 (1)

Stoich.:

A6B15C26 (1)

Weight, g/mol:

522.294116

ΔHf, kcal/mol:

-268.22

Dipole, Da:

7.0

IP(EA), eV:

 -9.84(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3E,5S,6S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-5,6-dihydroxy-4,4,10,13-tetramethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid

Drug info:

PubChemData

Smile

CCCCOC(C)C(=C)C(=O)O.COCCC(=C)C(=O)O

DOS

IR

Vibrations