Geometry & MOs

Info

ID:

127707

PubChem CID:

51012587

Reduced:

O5C20H24 (1)

Stoich.:

A5B20C24 (1)

Weight, g/mol:

865.570398

ΔHf, kcal/mol:

-136.0

Dipole, Da:

7.23

IP(EA), eV:

 -9.6(0.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,5R,6S,8S,9S,13R,16R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-8-[(Z)-octadec-9-enoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

Drug info:

PubChemData

Smile

C[C@H]1[C@H]2[C@H]3[C@]4([C@H]([C@@]1(C[C@@H](O2)C5=COC=C5)C)CC[C@H]6[C@]4(O6)C(=O)O3)C

DOS

IR

Vibrations