Geometry & MOs

Info

ID:

163291

PubChem CID:

57703921

Reduced:

N4O7C35H58 (1)

Stoich.:

A4B7C35D58 (1)

Weight, g/mol:

402.240624

ΔHf, kcal/mol:

-356.12

Dipole, Da:

5.42

IP(EA), eV:

 -9.33(-0.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (5R,6R)-6-[2-(2,6-diethyl-4-methylphenyl)acetyl]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5-carboxylate

Drug info:

PubChemData

Smile

CC[C@H](C)C([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@H](C)[C@H](C2=CC=CC=C2)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)C

DOS

IR

Vibrations