Geometry & MOs

Info

ID:	161589
PubChem CID:	57392077
Reduced:	N5O5C22H27 (1)
Stoich.:	A5B5C22D27 (1)
Weight, g/mol:	690.267627
ΔH_f, kcal/mol:	-172.92
Dipole, Da:	4.45
IP(EA), eV:	-8.74(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R,3R)-4-(4-hydroxy-3-methoxyphenyl)-3-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxymethyl]-2-[(4-hydroxy-3-methoxyphenyl)methyl]butyl] 2-(4-hydroxy-3-methoxyphenyl)acetate

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

CC1=C2C(=CC(=N1)C(=O)NNC(=O)[C@H]([C@@H](C)O)NC(=O)OC(C)(C)C)C3=CC=CC=C3N2

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

CC1=C2C(=CC(=N1)C(=O)NNC(=O)[C@H]([C@@H](C)O)NC(=O)OC(C)(C)C)C3=CC=CC=C3N2

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):