Geometry & MOs

Info

ID:

179302

PubChem CID:

76463489

Reduced:

NO2F4H36C37 (1)

Stoich.:

AB2C4D36E37 (1)

Weight, g/mol:

577.361468

ΔHf, kcal/mol:

-142.74

Dipole, Da:

3.21

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.760651

Charge, e:

 0

Chem-info

IUPAC name:

3-[3-[butan-2-yloxy-(3,4,5-trihydroxyoxan-2-yl)amino]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl]-2H-furan-5-one

Drug info:

PubChemData

Smile

CC1(OC2C(O1)C(C[N+]3(CCCC3)CC2(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F)(C6=CC=C(C=C6)F)C7=CC=C(C=C7)F)C

DOS

IR

Vibrations