Geometry & MOs

Info

ID:

326991

PubChem CID:

126688809

Reduced:

NSO6C23H31 (2)

Stoich.:

ABC6D23E31 (2)

Weight, g/mol:

1144.460473

ΔHf, kcal/mol:

-438.03

Dipole, Da:

1.86

IP(EA), eV:

 -8.06(-0.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[1-sulfanylidene-1-[3,5,5-trimethyl-2-oxo-4-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-4-[4-methylsulfanyl-2-(2-sulfoethylcarbamoylamino)butanoyl]oxy-3-oxocyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]oxypentan-2-yl]carbamoylamino]ethanesulfonic acid

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations