Geometry & MOs

Info

ID:

181375

PubChem CID:

76736911

Reduced:

N2O19C59H74 (1)

Stoich.:

A2B19C59D74 (1)

Weight, g/mol:

943.399035

ΔHf, kcal/mol:

-718.89

Dipole, Da:

6.9

IP(EA), eV:

 -9.58(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4,13-diacetyloxy-16-[2-(2-butanoyloxyacetyl)oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-15,18,18-trimethyl-12-oxo-6-oxapentacyclo[12.3.1.03,11.04,7.09,11]octadec-14-en-2-yl] benzoate

Drug info:

PubChemData

Smile

CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)OC(=O)COCCOCCNC(=O)OCC6=CC=CC=C6)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)OC)C)CO

DOS

IR

Vibrations