Geometry & MOs

Info

ID:

190919

PubChem CID:

78076327

Reduced:

NO4C21H38 (1)

Stoich.:

AB4C21D38 (1)

Weight, g/mol:

1018.53486

ΔHf, kcal/mol:

-176.86

Dipole, Da:

4.98

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.752797

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxy-2-[[7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Drug info:

PubChemData

Smile

CCCCCC=CCC=CCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C

DOS

IR

Vibrations