Geometry & MOs

Info

ID:

178381

PubChem CID:

76319540

Reduced:

BrClN4O7C36H40 (1)

Stoich.:

ABC4D7E36F40 (1)

Weight, g/mol:

510.200216

ΔHf, kcal/mol:

-268.58

Dipole, Da:

8.88

IP(EA), eV:

 -8.75(-0.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-[(3aR,5R,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(3-acetylphenyl)-1-[(2-hydroxyphenyl)methyl]-1,3-diazinane-2,4-dione

Drug info:

PubChemData

Smile

CC1(O[C@H]2[C@@H]([C@@H](O[C@H]2O1)[C@H](CC(=O)N)NC(=O)[C@@H]3CCC(N3C(=O)NC4=CC=C(C=C4)Cl)CC5=CC=C(C=C5)Br)OCC6=CC=CC=C6)C

DOS

IR

Vibrations