Geometry & MOs

Info

ID:

176045

PubChem CID:

75988457

Reduced:

ClN2O4H15C18 (1)

Stoich.:

AB2C4D15E18 (1)

Weight, g/mol:

581.444409

ΔHf, kcal/mol:

-47.66

Dipole, Da:

8.82

IP(EA), eV:

 -9.55(-1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[5a,5b,8,8,11a-pentamethyl-3a-(oxolan-2-ylmethylcarbamoyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] acetate

Drug info:

PubChemData

Smile

CC(=O)N1C(C(=O)C2=CC=CC=C21)C(C[N+](=O)[O-])C3=CC=C(C=C3)Cl

DOS

IR

Vibrations