Geometry & MOs

Info

ID:

326976

PubChem CID:

126688786

Reduced:

NaSN2O7C26H36 (2)

Stoich.:

ABC2D7E26F36 (2)

Weight, g/mol:

912.452074

ΔHf, kcal/mol:

-464.42

Dipole, Da:

7.14

IP(EA), eV:

 -4.63(-0.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-(carboxymethylcarbamoylamino)acetyl]oxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-2-oxocyclohex-3-en-1-yl]oxy-2-oxoethyl]carbamoylamino]acetic acid

Drug info:

PubChemData

Smile

CC1=C(C(CC(C1=O)OC(=O)CCNC(=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)CCNC(=O)NCCS(=O)(=O)O)C)\C)\C)/C)/C.[Na].[Na]

DOS

IR

Vibrations