Geometry & MOs

Info

ID:	418620
PubChem CID:	135106327
Reduced:	N4O4C21H26 (1)
Stoich.:	A4B4C21D26 (1)
Weight, g/mol:	745.379912
ΔH_f, kcal/mol:	-94.95
Dipole, Da:	5.72
IP(EA), eV:	-9.43(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,4S,7S,10R,16R,20S)-4-benzyl-20-hydroxy-7,8-dimethyl-10-(2-methylpropyl)-14-[4-(4-oxoquinazolin-3-yl)butanoyl]-17-oxa-2,5,8,11,14-pentazabicyclo[14.3.1]icosane-3,6,9,12-tetrone

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=NOC(=C1)C[C@@H]2CN(C[C@@H]2O)C(=O)C3CCN(CC3)C(=O)C4=CC=CC=N4

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=NOC(=C1)C[C@@H]2CN(C[C@@H]2O)C(=O)C3CCN(CC3)C(=O)C4=CC=CC=N4

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):