Geometry & MOs

Info

ID:

47613

PubChem CID:

10534529

Reduced:

N2P3O18C77H79 (1)

Stoich.:

A2B3C18D77E79 (1)

Weight, g/mol:

1414.62525

ΔHf, kcal/mol:

-704.08

Dipole, Da:

2.31

IP(EA), eV:

 -9.33(-0.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4R,5R)-5-[(2R,3R,4R,5R,6R)-6-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CN=C3)OP(=O)(OCC4=CC=CC=C4)OCC5=CC=CC=C5)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COCC7=CC=CC=C7)OP(=O)(OCC8=CC=CC=C8)OCC9=CC=CC=C9)OP(=O)(OCC1=CC=CC=C1)OCC1=CC=CC=C1)OCC1=CC=CC=C1

DOS

IR

Vibrations