Geometry & MOs

Info

ID:

222125

PubChem CID:

85294536

Reduced:

S2N5O12C36H37 (1)

Stoich.:

A2B5C12D36E37 (1)

Weight, g/mol:

809.268355

ΔHf, kcal/mol:

-252.09

Dipole, Da:

10.38

IP(EA), eV:

 -9.15(-1.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3,4,5-tribenzoyloxy-6-[(6-methoxy-3,3,8-trimethyl-4a,5,6,8-tetrahydropyrano[3,4-c][1,5,2]dioxazin-5-yl)oxy]oxan-2-yl]methyl benzoate

Drug info:

PubChemData

Smile

CCOC(=O)C1=CSC(=N1)CC2CC(CN2C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])SC4=C(N5C(C4C)C(C5=O)C(C)O)C(=O)OCC6=CC=C(C=C6)[N+](=O)[O-]

DOS

IR

Vibrations