Geometry & MOs

Info

ID:

313584

PubChem CID:

126615982

Reduced:

N7O12C49H69 (1)

Stoich.:

A7B12C49D69 (1)

Weight, g/mol:

1352.610425

ΔHf, kcal/mol:

-413.22

Dipole, Da:

13.71

IP(EA), eV:

 -8.67(-1.24)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3S)-1-[[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-2-benzoyloxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl]oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-3-phenylpropan-2-yl] 1-[1-[[4-[(3E)-3-(4-hydroxy-6-oxo-3-propan-2-ylcyclohexa-2,4-dien-1-ylidene)-5-oxo-1,2,4-triazolidin-4-yl]phenyl]methyl]piperidine-4-carbonyl]piperidine-4-carboxylate

Drug info:

PubChemData

Smile

C[C@H]1C[C@@H]([C@H]([C@H](/C=C(/[C@@H]([C@H](C=C/C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN3CCN(CC3)C(=O)ONC(=O)CCCCCCC(=O)NC4=CC=CC=C4)/C)OC)NC(=O)O)\C)C)O)OC

DOS

IR

Vibrations