Geometry & MOs

Info

ID:	52788
PubChem CID:	12015962
Reduced:	N4O6C25H36 (1)
Stoich.:	A4B6C25D36 (1)
Weight, g/mol:	523.205361
ΔH_f, kcal/mol:	-278.8
Dipole, Da:	5.82
IP(EA), eV:	-9.14(-0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,3R,4S)-3-ethenyl-4-[[(1S)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid

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

C1CC[C@H](NC(=O)C2(CCCC2)CCNC(=O)[C@@H](C1)NC(=O)[C@H](CC3=CC=C(C=C3)O)N)C(=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

C1CC[C@H](NC(=O)C2(CCCC2)CCNC(=O)[C@@H](C1)NC(=O)[C@H](CC3=CC=C(C=C3)O)N)C(=O)O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):