Geometry & MOs

Info

ID:

379626

PubChem CID:

134452003

Reduced:

O3C26H42 (1)

Stoich.:

A3B26C42 (1)

Weight, g/mol:

570.337896

ΔHf, kcal/mol:

-176.55

Dipole, Da:

1.33

IP(EA), eV:

 -9.21(0.84)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(3S)-2-(benzenesulfonyl)-3-[(3S,8R,9S,10R,13S,14S,17R)-3-ethyl-3-hydroxy-13-methyl-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]butyl]oxolan-3-ol

Drug info:

PubChemData

Smile

CC[C@@]1(CC[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCC(=O)OC)C)O

DOS

IR

Vibrations