Geometry & MOs

Info

ID:

43521

PubChem CID:

10321417

Reduced:

P3C8O15H19 (1)

Stoich.:

A3B8C15D19 (1)

Weight, g/mol:

448.158076

ΔHf, kcal/mol:

-868.61

Dipole, Da:

5.86

IP(EA), eV:

 -10.71(-0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (1S,4aR,7S,7aS)-7-acetyloxy-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

Drug info:

PubChemData

Smile

CCO[C@H]1[C@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)O

DOS

IR

Vibrations