Geometry & MOs

Info

ID:

388873

PubChem CID:

134990496

Reduced:

ISSi5O15C76H139 (1)

Stoich.:

ABC5D15E76F139 (1)

Weight, g/mol:

730.392827

ΔHf, kcal/mol:

-957.63

Dipole, Da:

6.59

IP(EA), eV:

 -8.77(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33S,35R,36S)-20-[(2S)-2,3-dihydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.13,32.13,33.16,9.112,16.018,22.029,36.031,35]hentetracontan-24-one

Drug info:

PubChemData

Smile

C[C@@H]1C[C@@H](O[C@@H](C1=C)C[C@H]2[C@@H]([C@H]([C@H](O2)C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC)C(C(C[C@H]3CC[C@H]4[C@H](O3)[C@@H]([C@@H]([C@@H](O4)[C@H](/C=C/I)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O)S(=O)(=O)C5=CC=CC=C5)CC[C@H]6C(=C)C[C@@H](O6)CCCO

DOS

IR

Vibrations