Geometry & MOs

Info

ID:

128183

PubChem CID:

51034035

Reduced:

F3N4O9C27H31 (1)

Stoich.:

A3B4C9D27E31 (1)

Weight, g/mol:

612.204313

ΔHf, kcal/mol:

-513.93

Dipole, Da:

4.6

IP(EA), eV:

 -8.97(-1.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(5aR,6aS,7S,9Z,10aS)-9-[amino(hydroxy)methylidene]-7-(dimethylamino)-1,10a,12-trihydroxy-8,10,11-trioxo-4-(trifluoromethoxy)-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]-2-(propan-2-ylamino)acetamide

Drug info:

PubChemData

Smile

CCN(C)CC(=O)NC1=CC(=C2C[C@H]3C[C@H]4[C@@H](C(=O)/C(=C(\N)/O)/C(=O)[C@]4(C(=O)C3=C(C2=C1O)O)O)N(C)C)OC(F)(F)F

DOS

IR

Vibrations