Geometry & MOs

Info

ID:

47495

PubChem CID:

10533427

Reduced:

N8O9C33H49 (1)

Stoich.:

A8B9C33D49 (1)

Weight, g/mol:

812.507463

ΔHf, kcal/mol:

-390.6

Dipole, Da:

5.03

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.952688

Charge, e:

 0

Chem-info

IUPAC name:

(26E,43E)-4,5,6,28,33,37,42,45-octahydroxy-14-oxoheptatetraconta-26,43-dien-2,31,34,46-tetraynoic acid

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)C3=C[N+](=CC=C3)C

DOS

IR

Vibrations