Geometry & MOs

Info

ID:

124991

PubChem CID:

50906592

Reduced:

O25C59H80 (1)

Stoich.:

A25B59C80 (1)

Weight, g/mol:

1168.493783

ΔHf, kcal/mol:

-1108.51

Dipole, Da:

1.05

IP(EA), eV:

 -9.0(-1.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,3R,4R,6S)-6-[(2R,3R,4R,6S)-6-[[(6S,7S)-6-[(2S,4R,5R,6R)-4-[(2S,4R,5S,6R)-4-[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-7-[(1S,3S,4R)-3,4-dihydroxy-1-methoxy-2-oxopentyl]-4,10-dihydroxy-3-methyl-5-oxo-7,8-dihydro-6H-anthracen-2-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]oxy-3-hydroxy-2-methyloxan-4-yl] [(E)-prop-1-enyl] carbonate

Drug info:

PubChemData

Smile

C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2C[C@@H](O[C@@H]([C@H]2O)C)OC3=CC4=CC5=C(C(=O)[C@H]([C@@H](C5)[C@@H](C(=O)[C@H]([C@@H](C)OC(=O)C6=CC=CC=C6)O)OC)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O[C@H]8C[C@H]([C@H]([C@H](O8)C)O)O[C@H]9C[C@]([C@@H]([C@H](O9)C)O)(C)O)C(=C4C(=C3C)O)O)O)O

DOS

IR

Vibrations