Geometry & MOs

Info

ID:

221746

PubChem CID:

85286101

Reduced:

N2S2O6H32C33 (1)

Stoich.:

A2B2C6D32E33 (1)

Weight, g/mol:

616.361133

ΔHf, kcal/mol:

-149.68

Dipole, Da:

9.44

IP(EA), eV:

 -8.55(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[5,6,11,14-tetrahydroxy-4-(hydroxymethyl)-8,12-dimethyl-7-oxo-14-prop-1-en-2-yl-3-oxatetracyclo[9.4.0.02,4.06,10]pentadec-8-en-15-yl] pentadeca-2,4-dienoate

Drug info:

PubChemData

Smile

CCSC12CC3(CC(=O)N(C3(O1)C4=CC=CC=C24)CCC5=CN(C6=CC=CC=C65)S(=O)(=O)C7=CC=C(C=C7)C)C(=O)OC

DOS

IR

Vibrations