Geometry & MOs

Info

ID:

144366

PubChem CID:

53356815

Reduced:

S2O21C49H74 (1)

Stoich.:

A2B21C49D74 (1)

Weight, g/mol:

1170.510302

ΔHf, kcal/mol:

-946.26

Dipole, Da:

3.8

IP(EA), eV:

 -9.42(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,30S,31R,33S,34R,35R,37S,40S,42R,44S,46R,48S)-34-hydroxy-40-[(2R,4E)-2-hydroxy-6-methylidenenona-4,8-dien-2-yl]-9,13,25,27,30,35-hexamethyl-39-methylidene-13-(2-sulfooxyethyl)-4,8,12,17,21,26,32,36,41,45,49-undecaoxaundecacyclo[25.22.0.03,25.05,22.07,20.09,18.011,16.031,48.033,46.035,44.037,42]nonatetracontan-14-yl] hydrogen sulfate

Drug info:

PubChemData

Smile

C[C@H]1CC[C@]2([C@@H](C[C@H]3[C@](O2)(CC[C@H]4[C@H](O3)C[C@H]5[C@H](O4)C[C@H]6[C@](O5)(C[C@H]7[C@H](O6)C[C@@H]([C@@](O7)(C)CCOS(=O)(=O)O)OS(=O)(=O)O)C)C)O[C@@H]8[C@@H]1O[C@@H]9[C@@H](C8)O[C@H]1C[C@@H]2[C@H](CC(=C(O2)C(=O)C)C)O[C@@]1([C@@H]9O)C)C

DOS

IR

Vibrations