Geometry & MOs

Info

ID:

15735

PubChem CID:

448401

Reduced:

N4O6C55H80 (1)

Stoich.:

A4B6C55D80 (1)

Weight, g/mol:

892.607786

ΔHf, kcal/mol:

-168.36

Dipole, Da:

5.0

IP(EA), eV:

 -7.88(-0.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (3S,9Z,11S,12S,19Z,21S,22S)-16-acetyl-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-2(6),4,8(26),9,13,15,17,19-octaene-3-carboxylate

Drug info:

PubChemData

Smile

CC[C@H]\1[C@@H](C2=CC3=C(C(=C(N3)/C=C\4/[C@H]([C@@H](C(N4)C5=C6C(=C([C@H]5C(=O)OC)O)C(=C(N6)/C=C1\N2)C)CCC(=O)OC/C=C(\C)/CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)C)C)C(=O)C)C

DOS

IR

Vibrations