Geometry & MOs

Info

ID:

162057

PubChem CID:

57393469

Reduced:

FNO11C40H60 (1)

Stoich.:

ABC11D40E60 (1)

Weight, g/mol:

583.362136

ΔHf, kcal/mol:

-525.78

Dipole, Da:

6.76

IP(EA), eV:

 -9.36(-0.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-2-[(E)-4-hydroxyhex-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine

Drug info:

PubChemData

Smile

CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)CC2=CC=CC=C2F)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)CC#C)O)(C)OC)C)C)O)(C)O

DOS

IR

Vibrations