Geometry & MOs

Info

ID:

397528

PubChem CID:

135030343

Reduced:

SO18C76H86 (1)

Stoich.:

AB18C76D86 (1)

Weight, g/mol:

1334.548402

ΔHf, kcal/mol:

-625.15

Dipole, Da:

9.51

IP(EA), eV:

 -8.33(-0.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3R,6S)-2-[(3R,6R)-5-acetyloxy-2-[[(2R,5R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]-3-phenylmethoxy-6-[(2-propan-2-ylsulfinylphenyl)methoxy]oxan-4-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate

Drug info:

PubChemData

Smile

C[C@H]1C(C([C@H](C(O1)OC2[C@@H](C(O[C@H](C2OC(=O)C)OCC3=CC=CC=C3SC(C)C)CO[C@H]4C(C([C@@H](C(O4)COCC5=CC=CC=C5)OCC6=CC=CC=C6)OCC7=CC=CC=C7)OC(=O)C)OCC8=CC=CC=C8)OC(=O)C)OCC9=CC=CC=C9)OCC1=CC=CC=C1

DOS

IR

Vibrations