Geometry & MOs

Info

ID:	127768
PubChem CID:	51014447
Reduced:	O3C10H14 (3)
Stoich.:	A3B10C14 (3)
Weight, g/mol:	497.350509
ΔH_f, kcal/mol:	-401.5
Dipole, Da:	3.11
IP(EA), eV:	-9.35(0.0)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,4R,5R)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl]-[(1R,5S,7S,9S,10R,13S,14R,17R)-10-methyl-13-propan-2-yl-6-oxa-15-azahexacyclo[13.4.1.01,5.05,9.09,14.010,17]icosan-7-yl]methanone

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(O[C@@H]2[C@H]([C@@H]3CO[C@H]([C@@]2(O1)/C(=C/COC(=O)C(C)(C)C)/COC(=O)C(C)(C)C)O3)OCC4=CC=CC=C4)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

CC1(O[C@@H]2[C@H]([C@@H]3CO[C@H]([C@@]2(O1)/C(=C/COC(=O)C(C)(C)C)/COC(=O)C(C)(C)C)O3)OCC4=CC=CC=C4)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):