Geometry & MOs

Info

ID:

326959

PubChem CID:

126688764

Reduced:

NO3C16H19 (4)

Stoich.:

AB3C16D19 (4)

Weight, g/mol:

1040.448645

ΔHf, kcal/mol:

-391.36

Dipole, Da:

11.8

IP(EA), eV:

 -8.05(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[1-oxo-1-[3,5,5-trimethyl-2-oxo-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-3-oxo-4-[2-(2-sulfoethylcarbamoylamino)propanoyloxy]cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxypropan-2-yl]carbamoylamino]ethanesulfonic acid

Drug info:

PubChemData

Smile

CC1=C(C(CC(C1=O)OC(=O)CNC(=O)NC(C(=O)O)CC2=CC=CC=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)CNC(=O)NC(C(=O)O)CC4=CC=CC=C4)C)\C)\C)/C)/C

DOS

IR

Vibrations