Geometry & MOs

Info

ID:

47572

PubChem CID:

10534483

Reduced:

N4O8C35H54 (2)

Stoich.:

A4B8C35D54 (2)

Weight, g/mol:

1320.780569

ΔHf, kcal/mol:

-771.27

Dipole, Da:

12.33

IP(EA), eV:

 -9.69(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(12E,16E,28E)-31-[6-[6-[4,5-dihydroxy-6-[(3E,9E,11E)-1,2,8,13-tetrahydroxyheptadeca-3,9,11,16-tetraenyl]oxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl]-3,4-dihydroxyoxan-2-yl]-21,28-dimethylhentriaconta-12,16,28-triene-1,2,6,10,14,19,20,22,23,25,30,31-dodecol

Drug info:

PubChemData

Smile

CCCCCCCCCCC[C@H](CC(=O)ON1C(=O)CCC1=O)OC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)OCC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)OCC3=CC=CC=C3)N

DOS

IR

Vibrations