Geometry & MOs

Info

ID:

425605

PubChem CID:

135126933

Reduced:

SN3H29C48 (1)

Stoich.:

AB3C29D48 (1)

Weight, g/mol:

2778.207299

ΔHf, kcal/mol:

244.45

Dipole, Da:

3.75

IP(EA), eV:

 -8.08(-1.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[3-[3-[3-[2-[2-(ethoxymethyl)-3-[2-[2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-methylpropanoyl]oxy-2-methylpropanoyl]oxyethoxy]-2-[2-[2-[2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[2-[[3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-methylpropanoyl]oxy-2-methylpropanoyl]oxyethoxy]ethoxymethyl]propoxy]ethoxy]-2-[[3-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxy-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropoxy]-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 3-hydroxy-2-(hydroxymethyl)-2-methylpropanoate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C4=NC(=NC5=CC=CC=C54)N6C7=CC=CC=C7C8=C6C9=C(C=C8)C=CC1=C9SC2=CC=CC=C12

DOS

IR

Vibrations