Geometry & MOs

Info

ID:	80970
PubChem CID:	49854159
Reduced:	SO2N7C20H27 (1)
Stoich.:	AB2C7D20E27 (1)
Weight, g/mol:	657.26863
ΔH_f, kcal/mol:	-35.95
Dipole, Da:	3.15
IP(EA), eV:	-8.51(-1.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S,5S,6S,9S,10S,18R)-5,18-dihydroxy-6-(3-hydroxypropylcarbamoyl)-2,6,10-trimethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-9-yl] 4-cyanobenzoate

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

CCN(CC)C1=NC=C2CCC3=C(C2=N1)SC(=N3)NC(=O)N4CC[C@H]([C@H]4C(=O)N)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

CCN(CC)C1=NC=C2CCC3=C(C2=N1)SC(=N3)NC(=O)N4CC[C@H]([C@H]4C(=O)N)C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):