Geometry & MOs

Info

ID:

52719

PubChem CID:

12015764

Reduced:

NSO5C27H41 (1)

Stoich.:

ABC5D27E41 (1)

Weight, g/mol:

651.276693

ΔHf, kcal/mol:

-219.63

Dipole, Da:

6.57

IP(EA), eV:

 -8.68(-0.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl (1R,2R)-16-benzyl-5,6-dimethoxy-15-morpholin-4-yl-2-phenylsulfanyl-11,17-diazatetracyclo[9.7.0.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene-14-carboxylate

Drug info:

PubChemData

Smile

C[C@H]1CCC/C(=C/C[C@@H](OC(=O)C[C@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)/C

DOS

IR

Vibrations