Geometry & MOs

Info

ID:

436501

PubChem CID:

135204595

Reduced:

O3N8C28H34 (1)

Stoich.:

A3B8C28D34 (1)

Weight, g/mol:

641.444409

ΔHf, kcal/mol:

-2.58

Dipole, Da:

5.97

IP(EA), eV:

 -8.71(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(3aR,5aR,5bR,7aR,11aS,11bR,13aS)-3a-[(1R)-2-(cyclopropylmethylamino)-1-hydroxyethyl]-5a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-4,5,6,7,7a,11,11b,12,13,13a-decahydro-3H-cyclopenta[a]chrysen-9-yl]benzoic acid

Drug info:

PubChemData

Smile

C[C@H](C1=CC=C(C=C1)C2=C3C(=NC=C2)NN=C3N4CCC(CC4)NC(=O)C)NC(=O)C5=NC(=NO5)C(C)(C)C

DOS

IR

Vibrations