Geometry & MOs

Info

ID:

219013

PubChem CID:

85090368

Reduced:

FS3N4O5C22H23 (1)

Stoich.:

AB3C4D5E22F23 (1)

Weight, g/mol:

538.296425

ΔHf, kcal/mol:

-101.32

Dipole, Da:

7.37

IP(EA), eV:

 -8.85(-1.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-methyl-3-oxo-6-(3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)heptanoyl]sulfanylacetic acid

Drug info:

PubChemData

Smile

CC(=S)NCC1CN(C(=O)O1)C2=CC(=C(C=C2)OC3CCN(CC3)C(=S)C4=CC=C(S4)[N+](=O)[O-])F

DOS

IR

Vibrations