Geometry & MOs

Info

ID:

379659

PubChem CID:

134455173

Reduced:

N2O6H29C40 (2)

Stoich.:

A2B6C29D40 (2)

Weight, g/mol:

520.391646

ΔHf, kcal/mol:

-72.86

Dipole, Da:

9.52

IP(EA), eV:

 -9.35(-1.14)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S,3R)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-methylheptan-3-yl] benzoate

Drug info:

PubChemData

Smile

CC(=O)C1=CC=C(C=C1)OC2=C(C(=CC=C2)OC3=C(C=C4C(=C3)C5C(C4(C)C)C6=CC(=C(C=C6C5(C)C)OC7=CC=CC(=C7C#N)OC8=CC=C(C=C8)C(=O)C)OC9=CC=CC(=C9C#N)OC1=CC=C(C=C1)C(=O)C)OC1=CC=CC(=C1C#N)OC1=CC=C(C=C1)C(=O)C)C#N

DOS

IR

Vibrations