Geometry & MOs

Info

ID:

125807

PubChem CID:

50939515

Reduced:

SN5F6O8C35H41 (1)

Stoich.:

AB5C6D8E35F41 (1)

Weight, g/mol:

574.365825

ΔHf, kcal/mol:

-573.72

Dipole, Da:

5.07

IP(EA), eV:

 -9.03(-1.16)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

benzyl (1R,2S,5S,8S,10R,15S)-1,2,5,8,15,20,20-heptamethyl-13,18-dioxo-19-oxapentacyclo[12.9.0.02,11.05,10.015,21]tricos-11-ene-8-carboxylate

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)C2=CC(=CC=C2)S(=O)(=O)N[C@@H](CC3=CC(=CC=C3)C(=N)N)C(=O)N4CCC(CC4)CCN.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

DOS

IR

Vibrations