Geometry & MOs

Info

ID:

83004

PubChem CID:

49856976

Reduced:

N2O4C39H76 (2)

Stoich.:

A2B4C39D76 (2)

Weight, g/mol:

823.323762

ΔHf, kcal/mol:

-628.44

Dipole, Da:

1.26

IP(EA), eV:

 -9.43(0.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-(butan-2-ylsulfanylcarbonylamino)-2-hydroxy-3-phenylpropanoyl]oxy-1,9,12-trihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

Drug info:

PubChemData

Smile

CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC(=O)C(CCCCN)N)[C@@H](/C=C/CCCCCCCCCCCCC)O)O

DOS

IR

Vibrations