Geometry & MOs

Info

ID:

185216

PubChem CID:

77271276

Reduced:

N2O12C47H64 (1)

Stoich.:

A2B12C47D64 (1)

Weight, g/mol:

527.324688

ΔHf, kcal/mol:

-514.48

Dipole, Da:

4.11

IP(EA), eV:

 -9.16(-0.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-[14-hydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]-2-pyrrolidin-1-ylethyl] hydrogen carbonate

Drug info:

PubChemData

Smile

CC(C)C1=C(C(=NN1C(=O)OCC2=CC=CC=C2)OC3C(C(C(C(O3)COC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)CC4=CC=CC=C4

DOS

IR

Vibrations