Geometry & MOs

Info

ID:

47458

PubChem CID:

10532904

Reduced:

SC41H49 (1)

Stoich.:

AB41C49 (1)

Weight, g/mol:

720.268809

ΔHf, kcal/mol:

83.97

Dipole, Da:

0.36

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 3.103271

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R)-2-[(2S,3S,4S,5R,6S)-6-[(2S,3R,4S,5S)-4,5-dihydroxy-2-methoxyoxan-3-yl]oxy-5-hydroxy-2-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C2C(=C(C=C2C(C)(C)C)C(=C3C=C[S+]=C3)C4=C5C=CC(=CC=C5C(=C4)C(C)(C)C)C(C)(C)C)C=C1

DOS

IR

Vibrations