Geometry & MOs

Info

ID:	393912
PubChem CID:	135021951
Reduced:	O13C46H84 (1)
Stoich.:	A13B46C84 (1)
Weight, g/mol:	858.606843
ΔH_f, kcal/mol:	-708.85
Dipole, Da:	4.69
IP(EA), eV:	-9.58(0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3S,6R)-3,4,5-trihydroxy-6-[(2R,5S)-3,4,5-trihydroxy-6-(15-methylhexadecanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (Z)-octadec-9-enoate

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CCCCCCCCCCCCCCCC(=O)OCC1[C@H](C(C([C@H](O1)O[C@@H]2C(C([C@@H](C(O2)COC(=O)CCCCCCC/C=C\CCCCCCCC)O)O)O)O)O)O

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CCCCCCCCCCCCCCCC(=O)OCC1[C@H](C(C([C@H](O1)O[C@@H]2C(C([C@@H](C(O2)COC(=O)CCCCCCC/C=C\CCCCCCCC)O)O)O)O)O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):