Geometry & MOs

Info

ID:	47284
PubChem CID:	10531135
Reduced:	S2F3N3O11C17H28 (1)
Stoich.:	A2B3C3D11E17F28 (1)
Weight, g/mol:	571.25481
ΔH_f, kcal/mol:	-673.83
Dipole, Da:	10.84
IP(EA), eV:	-9.95(-1.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,2R,3R,4S,5R,6S,8R,9S,13S,16S,17R,18S)-4-acetyloxy-11-ethyl-8,9-dihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-16-yl] 2-chloroacetate

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

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@@H]([C@@H](CCS(=O)(=O)O)[NH3+])S.C(=O)(C(F)(F)F)[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@H](C)[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@@H]([C@@H](CCS(=O)(=O)O)[NH3+])S.C(=O)(C(F)(F)F)[O-]

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):