Geometry & MOs

Info

ID:

45282

PubChem CID:

10510544

Reduced:

ZnN8C80H80 (1)

Stoich.:

AB8C80D80 (1)

Weight, g/mol:

1220.618983

ΔHf, kcal/mol:

700.28

Dipole, Da:

9.33

IP(EA), eV:

 -8.17(-1.79)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)(C)C#CC1=CC2=C(C=C1C#CC(C)(C)C)C3=NC4=NC(=NC5=C6C=C(C(=CC6=C([N-]5)N=C7C8=C(C=C(C(=C8)C#CC(C)(C)C)C#CC(C)(C)C)C(=N7)N=C2[N-]3)C#CC(C)(C)C)C#CC(C)(C)C)C9=C4C=C(C(=C9)C#CC(C)(C)C)C#CC(C)(C)C.[Zn+2]

DOS

IR

Vibrations