Geometry & MOs

Info

ID:	307778
PubChem CID:	125309111
Reduced:	ClO2N3H18C24 (1)
Stoich.:	AB2C3D18E24 (1)
Weight, g/mol:	500.298533
ΔH_f, kcal/mol:	43.06
Dipole, Da:	4.87
IP(EA), eV:	-9.11(-1.88)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

9-[(E)-4-[(2S,3S,4aS,7S,8R,8aS)-3,8-dihydroxy-2-[(2R,3S)-3-hydroxybutan-2-yl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyran-7-yl]-3-methylbut-2-enoyl]oxynonanoic acid

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=C(C=C(C=C1)NC(=O)[C@H]2C(=C(N=NC2=O)C3=CC=CC=C3)C4=CC=CC=C4)Cl

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=C(C=C(C=C1)NC(=O)[C@H]2C(=C(N=NC2=O)C3=CC=CC=C3)C4=CC=CC=C4)Cl

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):