Geometry & MOs

Info

ID:

81836

PubChem CID:

49855234

Reduced:

O3F6C26H38 (1)

Stoich.:

A3B6C26D38 (1)

Weight, g/mol:

1099.481029

ΔHf, kcal/mol:

-502.36

Dipole, Da:

1.91

IP(EA), eV:

 -10.12(0.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

7-[(1R)-2-[2-[2-fluoro-5-[[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one;(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

Drug info:

PubChemData

Smile

C[C@H](/C=C/C(C(F)(F)F)(C(F)(F)F)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C

DOS

IR

Vibrations