Geometry & MOs

Info

ID:

214557

PubChem CID:

85083187

Reduced:

O4C37H40 (1)

Stoich.:

A4B37C40 (1)

Weight, g/mol:

548.371304

ΔHf, kcal/mol:

-39.6

Dipole, Da:

1.56

IP(EA), eV:

 -8.02(-0.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 4-[3-acetyloxy-10-(2,2-dimethylpropanoyloxymethyl)-7-hydroxy-13-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

Drug info:

PubChemData

Smile

CC12C3CC(C1(C4C2C5CC4C6=C(C7=CC8=CC=CC=C8C=C7C(=C56)OC)OC)C)C9C3C1C=CC9C1(OC)OC

DOS

IR

Vibrations