Geometry & MOs

Info

ID:

338240

PubChem CID:

127258932

Reduced:

ClN2O9C37H41 (1)

Stoich.:

AB2C9D37E41 (1)

Weight, g/mol:

1266.624462

ΔHf, kcal/mol:

-82.94

Dipole, Da:

14.65

IP(EA), eV:

 -8.51(-4.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (6aR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Drug info:

PubChemData

Smile

CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)OC)OCl(=O)(=O)=O)OC

DOS

IR

Vibrations