Geometry & MOs

Info

ID:

15718

PubChem CID:

447897

Reduced:

N4O5C55H78 (1)

Stoich.:

A4B5C55D78 (1)

Weight, g/mol:

874.597222

ΔHf, kcal/mol:

-164.98

Dipole, Da:

4.02

IP(EA), eV:

 -7.88(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (1Z,3R,9Z,13Z,19Z,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7S,11R)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,5,8(26),9,11,13,15,17,19-nonaene-3-carboxylate

Drug info:

PubChemData

Smile

CCC\1=C(/C/2=C/C3=C(C(=C(N3)/C=C\4/[C@H]([C@@H](/C(=C/5\[C@H](C(C6=C5NC(=C6C)/C=C1\N2)O)C(=O)OC)/N4)CCC(=O)OC/C=C(\C)/CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)C)C)C=C)C

DOS

IR

Vibrations