Geometry & MOs

Info

ID:

388810

PubChem CID:

134990299

Reduced:

NO17C52H77 (1)

Stoich.:

AB17C52D77 (1)

Weight, g/mol:

732.315914

ΔHf, kcal/mol:

-771.86

Dipole, Da:

4.47

IP(EA), eV:

 -9.55(-0.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

dimethyl (19S)-5-ethenyl-10,14-bis(3-methoxy-3-oxopropyl)-4,9,15,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,20,23-dodecaene-20,21-dicarboxylate

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)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@@H]3[C@H]([C@@H](C[C@@H](O3)C)N(C)C(=O)OCC4=CC=CC=C4)OC(=O)OCC5=CC=CC=C5)(C)O)C)C)O)(C)O

DOS

IR

Vibrations