Geometry & MOs

Info

ID:

9536

PubChem CID:

90616

Reduced:

SN2O13C34H50 (1)

Stoich.:

AB2C13D34E50 (1)

Weight, g/mol:

726.303361

ΔHf, kcal/mol:

-551.07

Dipole, Da:

7.92

IP(EA), eV:

 -8.87(-0.92)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4S,4aR,5S,5aR,6S,12aS)-2-[amino(hydroxy)methylidene]-4-(dimethylamino)-5,6,10,11,12a-pentahydroxy-6-methyl-4,4a,5,5a-tetrahydrotetracene-1,3,12-trione;dodecyl hydrogen sulfate

Drug info:

PubChemData

Smile

CCCCCCCCCCCCOS(=O)(=O)O.C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C(N)O)C(=O)[C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)N(C)C)O)O

DOS

IR

Vibrations