Geometry & MOs

Info

ID:

7578

PubChem CID:

73441

Reduced:

O10C25H26 (1)

Stoich.:

A10B25C26 (1)

Weight, g/mol:

486.152597

ΔHf, kcal/mol:

-385.32

Dipole, Da:

3.79

IP(EA), eV:

 -9.92(-2.44)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R,4aR,12bS)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione

Drug info:

PubChemData

Smile

C[C@@H]1[C@H]([C@@H](C[C@@H](O1)C2=C(C3=C(C=C2)C(=O)C4=C(C3=O)C=C[C@]5([C@@]4(C(=O)C[C@](C5)(C)O)O)O)O)O)O

DOS

IR

Vibrations