Geometry & MOs

Info

ID:

390936

PubChem CID:

135001669

Reduced:

PCl2N11O27C80H106 (1)

Stoich.:

AB2C11D27E80F106 (1)

Weight, g/mol:

411.131802

ΔHf, kcal/mol:

-1008.68

Dipole, Da:

11.96

IP(EA), eV:

 -7.66(-1.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-O-benzoyl 3-O-methyl 2-[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl]propanedioate

Drug info:

PubChemData

Smile

CCCCCCCCCCNCCN[C@]1(C[C@@H](O[C@H]([C@H]1O)C)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)NC7C8=CC(=C(C=C8)O)C9=C(C(=C(C=C9[C@H](NC(=O)C([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)CNCP(=O)(O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)C

DOS

IR

Vibrations