Geometry & MOs

Info

ID:

230337

PubChem CID:

87570677

Reduced:

SF2N4O4H12C20 (1)

Stoich.:

AB2C4D4E12F20 (1)

Weight, g/mol:

542.233825

ΔHf, kcal/mol:

-142.65

Dipole, Da:

13.12

IP(EA), eV:

 -9.27(-2.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(1R,2R,3R,5R,6S,7S,10S,11R,17R)-6-hydroxy-7-methyl-17-[(4-methylphenyl)sulfonyloxymethyl]-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]propanoic acid

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1C2=NC3=C(C(=O)/C(=C\4/NC=CS4)/C=C3N=C2)C(=O)NCC(=O)O)F)F

DOS

IR

Vibrations