Geometry & MOs

Info

ID:

47517

PubChem CID:

10533682

Reduced:

N4O7C20H31 (2)

Stoich.:

A4B7C20D31 (2)

Weight, g/mol:

902.248073

ΔHf, kcal/mol:

-690.36

Dipole, Da:

5.47

IP(EA), eV:

 -9.39(-0.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S,3R,4S,5S,6R)-2-[3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Drug info:

PubChemData

Smile

C[C@H](C[C@@H]([C@H](CC(C)C)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC(=O)O)N)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)O

DOS

IR

Vibrations