Geometry & MOs

Info

ID:

47526

PubChem CID:

10533881

Reduced:

NO16C50H77 (1)

Stoich.:

AB16C50D77 (1)

Weight, g/mol:

949.410229

ΔHf, kcal/mol:

-679.3

Dipole, Da:

7.71

IP(EA), eV:

 -9.39(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

dibenzyl 5-[[(2S)-2-[[(15S,16R)-16-(1-adamantylmethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl]amino]-3-(4-fluorophenyl)propanoyl]amino]benzene-1,3-dicarboxylate

Drug info:

PubChemData

Smile

C/C=C\C=C\[C@H]1C([C@H](C[C@](O1)([C@H](CO[C@H]2C[C@@H]([C@@H]([C@@H](O2)C)O[C@@H]3C[C@H]([C@H]([C@@H](O3)C)O)OC)OC)C(=O)NC/C=C/C=C(\C)/C(C(C)C4CC(C(O4)/C=C/C=C/C=C/C(=O)O)O)OC)O)O)(C)C

DOS

IR

Vibrations