Geometry & MOs

Info

ID:

45148

PubChem CID:

10508456

Reduced:

O7C40H58 (1)

Stoich.:

A7B40C58 (1)

Weight, g/mol:

651.281024

ΔHf, kcal/mol:

-334.85

Dipole, Da:

1.7

IP(EA), eV:

 -8.88(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3aR,5R,6S,7R,7aR)-1-[(2R,3S)-2-chloro-3-phenylpentanoyl]-6,7-bis(2,2-dimethylpropanoyloxy)-2-oxo-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]oxazol-5-yl]methyl 2,2-dimethylpropanoate

Drug info:

PubChemData

Smile

CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)C)C(=O)O

DOS

IR

Vibrations