Geometry & MOs

Info

ID:

125450

PubChem CID:

50924675

Reduced:

NO12C19H25 (1)

Stoich.:

AB12C19D25 (1)

Weight, g/mol:

412.304023

ΔHf, kcal/mol:

-511.18

Dipole, Da:

8.62

IP(EA), eV:

 -10.8(0.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,4-ditritio-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

Drug info:

PubChemData

Smile

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H](C#N)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

DOS

IR

Vibrations