Geometry & MOs

Info

ID:

179736

PubChem CID:

76523175

Reduced:

FO3N5C27H28 (1)

Stoich.:

AB3C5D27E28 (1)

Weight, g/mol:

911.468058

ΔHf, kcal/mol:

-71.67

Dipole, Da:

4.72

IP(EA), eV:

 -9.51(-1.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[2-(benzylamino)-15,17,29-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[[(4-methylpiperazin-1-yl)amino]methylidene]-6,23,27-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29)-heptaen-13-yl] acetate

Drug info:

PubChemData

Smile

C1=CC(=CC=C1CC(=O)NC2=C(C=CC(=C2)C(=O)NC(CCCCN)C#N)OCC3=CC=NC=C3)F

DOS

IR

Vibrations