Geometry & MOs

Info

ID:

150020

PubChem CID:

53789705

Reduced:

N2O3C25H32 (1)

Stoich.:

A2B3C25D32 (1)

Weight, g/mol:

466.329439

ΔHf, kcal/mol:

-96.5

Dipole, Da:

3.11

IP(EA), eV:

 -7.98(-0.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6R)-3-hydroxy-2-methyl-6-[(8R,9S,10S,13R,14S,17R)-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]heptanoic acid

Drug info:

PubChemData

Smile

CC(=C)C(=O)OCC(CNC1=C(C=C(C=C1)NC2=CC=CC=C2)C3CCCCC3)O

DOS

IR

Vibrations