Geometry & MOs

Info

ID:

128129

PubChem CID:

51031880

Reduced:

SO10N33C51H103 (1)

Stoich.:

AB10C33D51E103 (1)

Weight, g/mol:

590.226431

ΔHf, kcal/mol:

-302.22

Dipole, Da:

22.85

IP(EA), eV:

 -8.76(-1.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[4-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]phenyl]carbamate

Drug info:

PubChemData

Smile

C(C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)O)N)CN=C(N)N

DOS

IR

Vibrations