Geometry & MOs

Info

ID:	327010
PubChem CID:	126688851
Reduced:	NSO5C9H19 (1)
Stoich.:	ABC5D9E19 (1)
Weight, g/mol:	1248.827675
ΔH_f, kcal/mol:	-214.34
Dipole, Da:	4.15
IP(EA), eV:	-9.48(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[[2-[2-[4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-[3-[[[2-(carboxymethyl)-4-methylpentyl]carbamoylamino]methyl]-5-methylhexanoyl]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]-4-methylpentyl]carbamoylamino]methyl]-5-methylhexanoic acid

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

CC(C(CCCC=O)(N(C)C)S(=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

CC(C(CCCC=O)(N(C)C)S(=O)(=O)O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):