Geometry & MOs

Info

ID:

326961

PubChem CID:

126688767

Reduced:

SN2O7C27H38 (2)

Stoich.:

AB2C7D27E38 (2)

Weight, g/mol:

1012.417345

ΔHf, kcal/mol:

-543.78

Dipole, Da:

10.42

IP(EA), eV:

 -8.09(-0.81)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-oxo-2-[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)acetyl]oxycyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxyethyl]carbamoylamino]ethanesulfonic acid

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations