Geometry & MOs

Info

ID:

395449

PubChem CID:

135025510

Reduced:

NH20C22 (2)

Stoich.:

AB20C22 (2)

Weight, g/mol:

498.407296

ΔHf, kcal/mol:

197.15

Dipole, Da:

1.7

IP(EA), eV:

 -9.02(0.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(6S)-2-[[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-methyl-2H-pyran-5-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C(C#CC(C3=CC=CC=C3)N(CC4=CC=CC=C4)CC5=CC=CC=C5)C6=CC=CC=C6

DOS

IR

Vibrations