Geometry & MOs

Info

ID:

15743

PubChem CID:

449174

Reduced:

NO14C40H53 (1)

Stoich.:

AB14C40D53 (1)

Weight, g/mol:

771.346605

ΔHf, kcal/mol:

-599.04

Dipole, Da:

3.85

IP(EA), eV:

 -7.73(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2R,6R)-6-[(2S,3R,4S,6S)-6-[(2S,3S,4S,6R)-4-(dimethylamino)-6-[[(1S,3R,4R)-3-ethyl-3,4,6,10,11,12-hexahydroxy-2,4-dihydro-1H-tetracen-1-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-one

Drug info:

PubChemData

Smile

CC[C@]1(C[C@@H](C2=C([C@H]1O)C=C3C(=C2O)C(=C4C(=C3O)C=CC=C4O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O[C@H]7CCC(=O)[C@H](O7)C)O)N(C)C)O

DOS

IR

Vibrations