Geometry & MOs

Info

ID:

336868

PubChem CID:

127255875

Reduced:

O2F4N5H15C19 (1)

Stoich.:

A2B4C5D15E19 (1)

Weight, g/mol:

556.391646

ΔHf, kcal/mol:

-179.47

Dipole, Da:

3.07

IP(EA), eV:

 -9.13(-1.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 4-[(1R,3aS,5aR,5bR,7aR,11aS,13aR,13bR)-3a-formyl-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoate

Drug info:

PubChemData

Smile

C[C@]1([C@@H](OCC(=N1)N)C(F)(F)F)C2=C(C=CC(=C2)NC(=O)C3=NC=C(C=C3)C#N)F

DOS

IR

Vibrations