Geometry & MOs

Info

ID:

179446

PubChem CID:

76484408

Reduced:

IS2N5O7C40H40 (1)

Stoich.:

AB2C5D7E40F40 (1)

Weight, g/mol:

446.303224

ΔHf, kcal/mol:

-107.58

Dipole, Da:

6.22

IP(EA), eV:

 -8.91(-1.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[17-(2-acetyloxyethyl)-10-(hydroxymethyl)-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]ethyl acetate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)C(C)(C)ON=C(C1=CSC(=N1)NC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C(=O)NC5C6N(C5=O)C(=C(CS6)CI)C(=O)O

DOS

IR

Vibrations