Geometry & MOs

Info

ID:

47566

PubChem CID:

10534432

Reduced:

P3O16C70H71 (1)

Stoich.:

A3B16C70D71 (1)

Weight, g/mol:

1260.577512

ΔHf, kcal/mol:

-531.4

Dipole, Da:

8.73

IP(EA), eV:

 -8.32(-1.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CO[C@@H]2[C@@H]([C@@H]([C@H]([C@@H]([C@H]2OP(=O)(OCC3=CC=CC=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OP(=O)(OCC6=CC=CC=C6)OCC7=CC=CC=C7)OP(=O)(OCC8=CC=CC=C8)OCC9=CC=CC=C9)OCC1=CC=CC=C1

DOS

IR

Vibrations