Geometry & MOs

Info

ID:	328307
PubChem CID:	126700652
Reduced:	SO8N9C24H27 (1)
Stoich.:	AB8C9D24E27 (1)
Weight, g/mol:	764.434692
ΔH_f, kcal/mol:	-249.83
Dipole, Da:	4.68
IP(EA), eV:	-9.02(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(5S,7S,8E,11S,12S,13E,15S,17R,21R,23S)-11,21-dihydroxy-17-(hydroxymethyl)-13-(2-methoxy-2-oxoethylidene)-10,10-dimethyl-19-oxo-5-prop-2-enyl-6,18,27,28,29-pentaoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl] octanoate

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

C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)NCC(=O)NC(CS)C(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N

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

C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)NCC(=O)NC(CS)C(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):