Geometry & MOs

Info

ID:	313582
PubChem CID:	126615980
Reduced:	N7O12C49H69 (1)
Stoich.:	A7B12C49D69 (1)
Weight, g/mol:	997.468452
ΔH_f, kcal/mol:	-425.44
Dipole, Da:	10.75
IP(EA), eV:	-8.6(-1.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(4Z,6E,10E)-13-hydroxy-8,14-dimethoxy-19-[[6-[2-methoxy-5-[5-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]anilino]-6-oxohexyl]amino]-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

Drug info:

PubChemData

Smile

C[C@H]1C[C@@H]([C@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN3CCN(CC3)C(=O)ONC(=O)CCCCCCC(=O)NC4=CC=CC=C4)/C)OC)NC(=O)O)\C)C)O)OC

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]1C[C@@H]([C@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN3CCN(CC3)C(=O)ONC(=O)CCCCCCC(=O)NC4=CC=CC=C4)/C)OC)NC(=O)O)\C)C)O)OC

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]1C[C@@H]([C@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN3CCN(CC3)C(=O)ONC(=O)CCCCCCC(=O)NC4=CC=CC=C4)/C)OC)NC(=O)O)\C)C)O)OC

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):