Geometry & MOs

Info

ID:

215559

PubChem CID:

85084907

Reduced:

SO9N11C52H77 (1)

Stoich.:

AB9C11D52E77 (1)

Weight, g/mol:

1032.477739

ΔHf, kcal/mol:

-398.61

Dipole, Da:

7.83

IP(EA), eV:

 -8.86(0.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[3',16-dihydroxy-7-(hydroxymethyl)-9,13-dimethyl-5'-methylidene-4'-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Drug info:

PubChemData

Smile

CCCC(C)(C(=O)N)NC(=O)C(CO)NC(=O)C1C(CCN1C(=O)C(CCSC)NC(=O)C2CC3=CC=CC=C3CN2C(=O)C(CCCN=C(N)N)NC(=O)C(CC4CCCCC4)NC(=O)C)C5=CC=CC=C5

DOS

IR

Vibrations