Geometry & MOs

Info

ID:	446102
PubChem CID:	135272380
Reduced:	N6O11C43H58 (1)
Stoich.:	A6B11C43D58 (1)
Weight, g/mol:	1036.362332
ΔH_f, kcal/mol:	-391.3
Dipole, Da:	3.74
IP(EA), eV:	-9.49(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-3-[[(9S)-7-[[(3aR,7aR)-4-ethyl-7-methyl-2-oxo-3,3a,4,6,7,7a-hexahydropyrano[3,4-d][1,3]oxazol-6-yl]oxy]-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2-methylsulfonyloxy-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate

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

CCC1C([C@@H](C(C(O1)OC2C3C(C4[C@@H](O2)CC(C(O4)OC5[C@@H](CC(CC5NC(=O)OCC6=CC=CC=C6)NC(=O)OCC7=CC=CC=C7)N=[N+]=[N-])C)OC(=O)N3C)C)C)C

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

CCC1C([C@@H](C(C(O1)OC2C3C(C4[C@@H](O2)CC(C(O4)OC5[C@@H](CC(CC5NC(=O)OCC6=CC=CC=C6)NC(=O)OCC7=CC=CC=C7)N=[N+]=[N-])C)OC(=O)N3C)C)C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):