Geometry & MOs

Info

ID:

127996

PubChem CID:

51025894

Reduced:

ClN2O4C22H24 (1)

Stoich.:

AB2C4D22E24 (1)

Weight, g/mol:

554.287968

ΔHf, kcal/mol:

-113.8

Dipole, Da:

6.43

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.041872

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,5S,6S,13R,16S)-6-(furan-3-yl)-16-(2-methoxy-2-oxoethyl)-1,5,15,15-tetramethyl-8,17-dioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-10-en-14-yl] 2-methylbutanoate

Drug info:

PubChemData

Smile

C1CCC(CC1)C(=O)NC2=C(C=C(C=C2)NC(=O)[C@@H]3[C@@H]4C[C@H]([C@@H]3C(=O)[O-])C=C4)Cl

DOS

IR

Vibrations