Geometry & MOs

Info

ID:

215762

PubChem CID:

85085215

Reduced:

S2O12N13C61H77 (1)

Stoich.:

A2B12C13D61E77 (1)

Weight, g/mol:

1476.96837

ΔHf, kcal/mol:

-457.06

Dipole, Da:

10.07

IP(EA), eV:

 -8.4(-0.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[6-[5-hexadecanoyloxy-2-methyl-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] hexadecanoate

Drug info:

PubChemData

Smile

CC(C(C(=O)NC(CC1=CC=CC=C1)C(=O)N(CC(=O)N)C(CS)C(=O)O)NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC6=CC=CC=C6)NC(=O)CCNC(=O)C(CS)N)O

DOS

IR

Vibrations