Geometry & MOs

Info

ID:

320813

PubChem CID:

126663704

Reduced:

BrFN3O7C26H29 (1)

Stoich.:

ABC3D7E26F29 (1)

Weight, g/mol:

521.160515

ΔHf, kcal/mol:

-296.58

Dipole, Da:

8.76

IP(EA), eV:

 -8.08(-1.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4aR,12aS)-10-chloro-9-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4,4a,6,7-tetrahydroxy-3-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

Drug info:

PubChemData

Smile

CN(C)[C@H]1C2C[C@@H]3CC4=C(C(=C3C(=O)C2C(=O)C(=C1O)C(=O)N)O)C(=C(C(=C4F)CN5CCOCC5)Br)O

DOS

IR

Vibrations