Geometry & MOs

Info

ID:	379404
PubChem CID:	134419345
Reduced:	N2O11C35H50 (1)
Stoich.:	A2B11C35D50 (1)
Weight, g/mol:	758.30263
ΔH_f, kcal/mol:	-428.55
Dipole, Da:	2.97
IP(EA), eV:	-9.1(-0.51)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(4S,9S,10R,11E,13S,15R,16R,17S)-15-hydroxy-6-methoxy-10,12,16-trimethyl-7-oxo-9-[(1R)-1-[2-oxo-2-[[2-(trifluoromethyl)phenyl]methylamino]acetyl]oxyethyl]-8,20-dioxatetracyclo[11.5.2.01,14.04,13]icosa-2,11-dien-17-yl] 1H-pyrrole-2-carboxylate

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

C[C@@H]1/C=C(/C[C@@H](CC(C(=O)O[C@@H]1[C@@H](C)OC(=O)C(=O)OCCN(C)C)OC)/C=C\C2[C@@H]3[C@@H]([C@@H]([C@H](C2CO3)O)C)OC(=O)C4=CC=CN4)\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

C[C@@H]1/C=C(/C[C@@H](CC(C(=O)O[C@@H]1[C@@H](C)OC(=O)C(=O)OCCN(C)C)OC)/C=C\C2[C@@H]3[C@@H]([C@@H]([C@H](C2CO3)O)C)OC(=O)C4=CC=CN4)\C

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):