Geometry & MOs

Info

ID:

326984

PubChem CID:

126688798

Reduced:

N2O6C39H56 (2)

Stoich.:

A2B6C39D56 (2)

Weight, g/mol:

1104.639874

ΔHf, kcal/mol:

-563.49

Dipole, Da:

6.29

IP(EA), eV:

 -8.05(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[1-[[[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[2-[[1-(carboxymethyl)cyclohexyl]methylcarbamoylamino]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]methyl]cyclohexyl]acetic acid

Drug info:

PubChemData

Smile

CC1=C(C(CC(C1=O)OC(=O)CC2(CCCCC2)CNC(=O)NCC3(CCCCC3)CC(=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C4=C(C(=O)C(CC4(C)C)OC(=O)CC5(CCCCC5)CNC(=O)NCC6(CCCCC6)CC(=O)O)C)\C)\C)/C)/C

DOS

IR

Vibrations