Geometry & MOs

Info

ID:

16347

PubChem CID:

464991

Reduced:

O13C38H60 (1)

Stoich.:

A13B38C60 (1)

Weight, g/mol:

724.403392

ΔHf, kcal/mol:

-621.08

Dipole, Da:

4.4

IP(EA), eV:

 -9.57(-0.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,4aR,5R,6aR,6bS,8R,8aR,12aS,14aR,14bS)-8a-carboxy-2,5,8-trihydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,12a,14a,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,14-dodecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Drug info:

PubChemData

Smile

C[C@]12CC=C3[C@]([C@@]1(C[C@H]([C@@H]4[C@@]2(C[C@@H]([C@@H]([C@@]4(C)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)C)O)C)(C[C@H]([C@@]6([C@]3(CC(CC6)(C)C)C)C(=O)O)O)C

DOS

IR

Vibrations