Geometry & MOs

Info

ID:

379133

PubChem CID:

134353562

Reduced:

F2O6N7C38H49 (1)

Stoich.:

A2B6C7D38E49 (1)

Weight, g/mol:

835.336333

ΔHf, kcal/mol:

-96.51

Dipole, Da:

30.43

IP(EA), eV:

 -6.43(-2.22)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (19R,25R,28R,31S)-28-(1-benzothiophen-3-ylmethyl)-19-(2-methylpropyl)-17,20,26,29-tetraoxo-2,10-dioxa-5,6,7,18,21,27,30-heptazapentacyclo[31.2.2.15,8.011,16.021,25]octatriaconta-1(36),6,8(38),11,13,15,33(37),34-octaene-31-carboxylate

Drug info:

PubChemData

Smile

CC(C)C[C@@H]1C(=O)N2C[C@H](C[C@@H]2C(=O)N([C@H](C(=O)NCCCCCCCN3C=C(COC4=C(C=CC(=C4)F)C(=O)N1)N=N3)CC5=CC(=CC=C5)F)C)O

DOS

IR

Vibrations