Geometry & MOs

Info

ID:	83483
PubChem CID:	49857645
Reduced:	O3C11H15 (2)
Stoich.:	A3B11C15 (2)
Weight, g/mol:	443.94895
ΔH_f, kcal/mol:	-242.54
Dipole, Da:	6.36
IP(EA), eV:	-9.48(0.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R,11S,12S)-5-bromo-12-methyl-9-oxa-13,15-dithiapentacyclo[12.8.0.02,11.03,8.016,21]docosa-1(14),3(8),4,6,16,18,20-heptaene-10,22-dione

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

C[C@]12CCCC([C@@H]1[C@@H]3[C@H]([C@H]([C@@H]2CCC4=COC=C4)C(=O)OC)OC(=O)O3)(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

C[C@]12CCCC([C@@H]1[C@@H]3[C@H]([C@H]([C@@H]2CCC4=COC=C4)C(=O)OC)OC(=O)O3)(C)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):