Geometry & MOs

Info

ID:

223101

PubChem CID:

85334511

Reduced:

BrN2S4O19C47H61 (1)

Stoich.:

AB2C4D19E47F61 (1)

Weight, g/mol:

1165.543073

ΔHf, kcal/mol:

-558.63

Dipole, Da:

4.96

IP(EA), eV:

 -8.26(-1.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-acetyl-N-[1-[[2-[[1-[[3-hydroxy-1-[[1-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1C(C(C(C(O1)OC2C#CC=CC#CC3(CC(C(=C2C3=CCSSSC)NC(=O)OC)O)O)O)O)NOC4CC(C(C(O4)C)SC(=O)C5=C(C(=C(C(=C5OC)OC)OC6C(C(C(C(O6)C)O)OC)O)Br)C)O

DOS

IR

Vibrations