Geometry & MOs

Info

ID:

219154

PubChem CID:

85091091

Reduced:

N2O9C34H56 (1)

Stoich.:

A2B9C34D56 (1)

Weight, g/mol:

637.346211

ΔHf, kcal/mol:

-404.19

Dipole, Da:

4.55

IP(EA), eV:

 -9.02(0.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4,5-diacetyloxy-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] acetate

Drug info:

PubChemData

Smile

CCC(C(C)C1C(O1)CC(C)(C=CC=C(C)C2C(C=CC(C(CCC(CC(=O)O2)O)(C)O)OC(=O)N3CCN(CC3)C)C)O)O

DOS

IR

Vibrations