Geometry & MOs

Info

ID:

311171

PubChem CID:

126589702

Reduced:

SN7O15C64H73 (1)

Stoich.:

AB7C15D64E73 (1)

Weight, g/mol:

436.179835

ΔHf, kcal/mol:

-466.25

Dipole, Da:

3.76

IP(EA), eV:

 -8.2(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[14-fluoro-6-(hydroxymethyl)-15-methyl-5-oxo-4,11-diazapentacyclo[10.8.1.02,10.04,9.016,21]henicosa-1,6,8,10,12,14,16(21)-heptaen-7-yl]-2-hydroxybutanal

Drug info:

PubChemData

Smile

C[C@@H]1CC2=CC=CC=C2N1C(=O)C3=CC(=C(C=C3N)OCC4=CC(=CC(=C4)N(CCOCCOCCOC)CC(C)(C)SC5CC(=O)N(C5=O)CCC(=O)ON6C(=O)CCC6=O)COC7=C(C=C8C(=C7)NC[C@@H]9CC1=CC=CC=C1N9C8=O)OC)OC

DOS

IR

Vibrations