Geometry & MOs

Info

ID:

7570

PubChem CID:

73431

Reduced:

O7H15C16 (2)

Stoich.:

A7B15C16 (2)

Weight, g/mol:

638.163556

ΔHf, kcal/mol:

-557.25

Dipole, Da:

0.24

IP(EA), eV:

 -8.55(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (3S,4R,4aR)-7-[(5R,6S,10aR)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate

Drug info:

PubChemData

Smile

C[C@H]1CC(=O)C2=C(C3=C(C=CC(=C3O)C4=C(C5=C(C=C4)O[C@]6([C@@H]([C@H](CC(=O)C6=C5O)C)O)C(=O)OC)O)O[C@]2([C@@H]1O)C(=O)OC)O

DOS

IR

Vibrations