Geometry & MOs

Info

ID:

215207

PubChem CID:

85084365

Reduced:

N3O6H43C48 (1)

Stoich.:

A3B6C43D48 (1)

Weight, g/mol:

755.445591

ΔHf, kcal/mol:

-38.11

Dipole, Da:

7.6

IP(EA), eV:

 -9.39(-0.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[4-hydroxy-6-[4-hydroxy-6-[[14-hydroxy-10,13-dimethyl-17-(1-nitroethyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-2-methyloxane-3,4-diol

Drug info:

PubChemData

Smile

CON=C1C(OC(C1OC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)N5CCC(=O)NC5=O)COC(C6=CC=CC=C6)(C7=CC=CC=C7)C8=CC=CC=C8

DOS

IR

Vibrations