Geometry & MOs

Info

ID:	47334
PubChem CID:	10531652
Reduced:	INO5C29H32 (1)
Stoich.:	ABC5D29E32 (1)
Weight, g/mol:	601.209401
ΔH_f, kcal/mol:	-134.85
Dipole, Da:	3.82
IP(EA), eV:	-9.41(-1.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1R,2R,3R,12S,14R,23R)-23-amino-5,12,16-trihydroxy-6,17-dimethoxy-7,18-dimethyl-24-oxo-25-oxa-21-thia-13,27-diazahexacyclo[12.6.6.13,11.02,13.04,9.015,20]heptacosa-4(9),5,7,15(20),16,18-hexaen-19-yl] 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

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OCC2=CC=CC=C2)CI)OCC3=CC=CC=C3)OCC4=CC=CC=C4

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(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OCC2=CC=CC=C2)CI)OCC3=CC=CC=C3)OCC4=CC=CC=C4

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):