Geometry & MOs

Info

ID:

7522

PubChem CID:

73213

Reduced:

O18C49H58 (1)

Stoich.:

A18B49C58 (1)

Weight, g/mol:

934.362315

ΔHf, kcal/mol:

-702.38

Dipole, Da:

6.07

IP(EA), eV:

 -9.91(-2.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-3-methyl-3-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxy-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

Drug info:

PubChemData

Smile

C[C@H]1[C@H](CC[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2O)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=C[C@]6([C@@]5(C(=O)C[C@](C6)(C)O[C@H]7CC[C@@H]([C@@H](O7)C)O[C@H]8C=CC(=O)[C@@H](O8)C)O)O)O)C)O[C@H]9C=CC(=O)[C@@H](O9)C

DOS

IR

Vibrations