Geometry & MOs

Info

ID:

46959

PubChem CID:

10528663

Reduced:

N2O4C29H38 (1)

Stoich.:

A2B4C29D38 (1)

Weight, g/mol:

478.30831

ΔHf, kcal/mol:

-167.45

Dipole, Da:

5.26

IP(EA), eV:

 -8.56(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,5R,8R,9S,10S,13S,14S,17S)-3-[2-(4-hydroxyphenyl)ethynyl]-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)CC(=O)NC(CC2CCCC2)C3=CC=CC=C3N4CCCCC4)C(=O)O

DOS

IR

Vibrations