Geometry & MOs

Info

ID:	408717
PubChem CID:	135081485
Reduced:	O9C27H28 (1)
Stoich.:	A9B27C28 (1)
Weight, g/mol:	552.199547
ΔH_f, kcal/mol:	-359.37
Dipole, Da:	5.89
IP(EA), eV:	-9.11(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3S,4R,5R,6S)-5-hydroxy-4-(3-methylbut-2-enoyloxy)-6-[(9S)-4,5,9-trihydroxy-2-methyl-10-oxoanthracen-9-yl]oxan-3-yl] 3-methylbut-2-enoate

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=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2[C@@H]4[C@@H]([C@H]([C@H](CO4)OC(=O)C)OC(=O)C=C(C)C)O)C=CC=C3O

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=CC2=C(C(=C1)O)C(=O)C3=C([C@H]2[C@@H]4[C@@H]([C@H]([C@H](CO4)OC(=O)C)OC(=O)C=C(C)C)O)C=CC=C3O

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):