Geometry & MOs

Info

ID:

127020

PubChem CID:

50987445

Reduced:

FO2C27H45 (1)

Stoich.:

AB2C27D45 (1)

Weight, g/mol:

664.473661

ΔHf, kcal/mol:

-179.61

Dipole, Da:

1.06

IP(EA), eV:

 -9.1(1.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3S,4S,5S,6R)-2-[6-[[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]hexylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol

Drug info:

PubChemData

Smile

C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(CCC(C)(C)F)O

DOS

IR

Vibrations