Geometry & MOs

Info

ID:

161463

PubChem CID:

57391738

Reduced:

FNO11C40H62 (1)

Stoich.:

ABC11D40E62 (1)

Weight, g/mol:

732.419711

ΔHf, kcal/mol:

-558.62

Dipole, Da:

4.65

IP(EA), eV:

-8.75(-0.42)

Spin(Sz, S2):

None, None

Charge, e:

0

Chem-info

IUPAC name:

[(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(prop-2-ynyl)amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-4-yl] 2-pyridin-3-ylacetate

Drug info:

PubChemData

Smile

CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)CC2=CC(=CC=C2)F)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)CC=C)O)(C)OC)C)C)O)(C)O

DOS

IR

Vibrations