Geometry & MOs

Info

ID:

47500

PubChem CID:

10533464

Reduced:

F3N4O16H31C35 (1)

Stoich.:

A3B4C16D31E35 (1)

Weight, g/mol:

828.607512

ΔHf, kcal/mol:

-520.22

Dipole, Da:

4.05

IP(EA), eV:

 -10.9(-2.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S)-5-methoxy-5-oxo-4-[[(2R)-2-(2-tetradecylhexadecanoylamino)-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropanoyl]amino]pentanoic acid

Drug info:

PubChemData

Smile

C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2[C@@H](OC(C[C@@H]2OC(=O)C3=CC=C(C=C3)[N+](=O)[O-])OC(=O)C4=CC=C(C=C4)[N+](=O)[O-])C)NC(=O)C(F)(F)F)OC(=O)C5=CC=C(C=C5)[N+](=O)[O-]

DOS

IR

Vibrations