Geometry & MOs

Info

ID:

224510

PubChem CID:

85344067

Reduced:

O8N10C39H62 (1)

Stoich.:

A8B10C39D62 (1)

Weight, g/mol:

818.19393

ΔHf, kcal/mol:

-350.4

Dipole, Da:

6.93

IP(EA), eV:

 -8.84(-0.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4,5-dihydroxy-6-(hydroxymethyl)-2-[[6-(hydroxymethyl)-2-oxo-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-8-yl]oxy]oxan-3-yl] 5-hydroxy-7-(methylsulfanylcarbonyloxymethyl)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N(CCCCN(CCC(=O)NCCCCCNC(=O)C(CC(=O)N)NC(=O)CC1=CNC2=CC=CC=C21)C(=O)OC(C)(C)C)CCCN=[N+]=[N-]

DOS

IR

Vibrations