Geometry & MOs

Info

ID:

221536

PubChem CID:

85279102

Reduced:

Cl2N3O15H37C39 (1)

Stoich.:

A2B3C15D37E39 (1)

Weight, g/mol:

861.590739

ΔHf, kcal/mol:

-461.64

Dipole, Da:

8.8

IP(EA), eV:

 -9.15(-0.87)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidine-1-carboxylate

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1OC(=O)OCC2=CC=CC=C2)OC)C3C4C(COC4=O)C(C5=CC6=C(C=C35)OCO6)OC7CC(C(C(O7)COC(=O)CCl)OC(=O)CCl)N=[N+]=[N-]

DOS

IR

Vibrations