Geometry & MOs

Info

ID:

402562

PubChem CID:

135056398

Reduced:

N6O14C47H62 (1)

Stoich.:

A6B14C47D62 (1)

Weight, g/mol:

358.147512

ΔHf, kcal/mol:

-592.82

Dipole, Da:

10.34

IP(EA), eV:

 -9.41(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(1R,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyhexanal;hydrate

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCCNC(=O)OCC1=CC=CC=C1)C(=O)OCC2=CC=CC=C2)C(=O)N)NC(=O)[C@@H](C)OC3C(C(OC(C3O)CO)OCC4=CC=CC=C4)NC(=O)C

DOS

IR

Vibrations