Geometry & MOs

Info

ID:

326964

PubChem CID:

126688770

Reduced:

N3O4C27H33 (2)

Stoich.:

A3B4C27D33 (2)

Weight, g/mol:

938.565647

ΔHf, kcal/mol:

-186.87

Dipole, Da:

3.41

IP(EA), eV:

 -8.06(-0.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3,5,5-trimethyl-2-oxo-4-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-3-oxocyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

Drug info:

PubChemData

Smile

CC1=C(C(CC(C1=O)OC(=O)CCNC(=O)N2C=NC=C2)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C3=C(C(=O)C(CC3(C)C)OC(=O)CCNC(=O)N4C=NC=C4)C)\C)\C)/C)/C

DOS

IR

Vibrations