Geometry & MOs

Info

ID:

17572

PubChem CID:

505374

Reduced:

SO17C39H66 (1)

Stoich.:

AB17C39D66 (1)

Weight, g/mol:

838.402072

ΔHf, kcal/mol:

-809.29

Dipole, Da:

2.32

IP(EA), eV:

 -9.9(-1.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-2-[(2S,3R,6R)-2,3-dimethyl-6-[(3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-3,4,6,8,15-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]hept-4-enoxy]-5-hydroxyoxan-4-yl] hydrogen sulfate

Drug info:

PubChemData

Smile

C[C@H](CO[C@H]1[C@@H]([C@H]([C@@H](CO1)O)OS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)OC)[C@H](C)C=C[C@@H](C)[C@H]3C[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@]4(C[C@@H]([C@@H]6[C@@]5(CC[C@@H]([C@@H]6O)O)C)O)O)C)O

DOS

IR

Vibrations