Geometry & MOs

Info

ID:

45244

PubChem CID:

10510036

Reduced:

O15C49H92 (1)

Stoich.:

A15B49C92 (1)

Weight, g/mol:

927.355327

ΔHf, kcal/mol:

-825.39

Dipole, Da:

5.4

IP(EA), eV:

 -10.47(0.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,2S,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-3-(benzoylamino)-2-ethoxycarbonyloxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-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

CCC(C)CCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@H](COC(=O)CCCCCCCCCCCCC(C)CC)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O

DOS

IR

Vibrations