Geometry & MOs

Info

ID:

168282

PubChem CID:

74945009

Reduced:

FN2O3H30C31 (1)

Stoich.:

AB2C3D30E31 (1)

Weight, g/mol:

702.497173

ΔHf, kcal/mol:

-21.06

Dipole, Da:

6.93

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.850454

Charge, e:

 0

Chem-info

IUPAC name:

5-[[3a-(benzylcarbamoylamino)-5a,5b,8,8,11a-pentamethyl-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]oxy]-3,3-dimethyl-5-oxopentanoic acid

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)OC2C[N+]3(CCC2CC3)CC4=CC(=NO4)C5(C6=CC=CC=C6C7=CC=CC=C75)O)F

DOS

IR

Vibrations