Geometry & MOs

Info

ID:

448387

PubChem CID:

135290575

Reduced:

ClOSN7H24C29 (1)

Stoich.:

ABCD7E24F29 (1)

Weight, g/mol:

854.431338

ΔHf, kcal/mol:

183.06

Dipole, Da:

6.68

IP(EA), eV:

 -9.33(-1.74)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methanol;[(7S,11S,12R,13S,14R,15R,16R,17S,18S,26E)-2,15,17,29-tetrahydroxy-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

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC4=NN=C(O4)C(C)C)C5=CC=C(C=C5)Cl)C#CC6=CC=CC=N6

DOS

IR

Vibrations