Geometry & MOs

Info

ID:

326983

PubChem CID:

126688795

Reduced:

SO6C24H30 (2)

Stoich.:

AB6C24D30 (2)

Weight, g/mol:

1296.827675

ΔHf, kcal/mol:

-389.63

Dipole, Da:

5.43

IP(EA), eV:

 -7.91(-1.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C(CC(C1)OC(=O)CS(=O)C(=O)C(=O)O)(C)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)CS(=O)CC(=O)O)C)/C)/C

DOS

IR

Vibrations