Geometry & MOs

Info

ID:

181376

PubChem CID:

76736912

Reduced:

NO16C51H61 (1)

Stoich.:

AB16C51D61 (1)

Weight, g/mol:

929.313985

ΔHf, kcal/mol:

-592.05

Dipole, Da:

5.51

IP(EA), eV:

 -9.5(-0.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-acetyloxy-15-[2-[2-(4-aminooxyperoxysulfanylbutanoyloxy)acetyl]oxy-3-phenylbutanoyl]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

CCCC(=O)OCC(=O)OC(C(C1=CC=CC=C1)NC(=O)OC(C)(C)C)C(=O)OC2CC3C(C4C5(CC5CC6C4(CO6)OC(=O)C)C(=O)C(C(=C2C)C3(C)C)OC(=O)C)OC(=O)C7=CC=CC=C7

DOS

IR

Vibrations