Geometry & MOs

Info

ID:

326960

PubChem CID:

126688766

Reduced:

SN2O7C26H36 (2)

Stoich.:

AB2C7D26E36 (2)

Weight, g/mol:

1068.479945

ΔHf, kcal/mol:

-532.8

Dipole, Da:

3.06

IP(EA), eV:

 -8.11(-0.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[4-oxo-4-[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-[4-(2-sulfoethylcarbamoylamino)butanoyloxy]cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxybutyl]carbamoylamino]ethanesulfonic acid

Drug info:

PubChemData

Smile

CC1=C(C(CC(C1=O)OC(=O)C(NC(=O)NCCS(=O)(=O)O)C)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)C(CC2(C)C)OC(=O)C(NC(=O)NCCS(=O)(=O)O)C)C)\C)\C)/C)/C

DOS

IR

Vibrations