Geometry & MOs

Info

ID:

16702

PubChem CID:

475269

Reduced:

O17H22C27 (1)

Stoich.:

A17B22C27 (1)

Weight, g/mol:

618.085699

ΔHf, kcal/mol:

-629.53

Dipole, Da:

2.28

IP(EA), eV:

 -9.14(-1.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(13S)-3,4,5,11,12,20,21,22-octahydroxy-8,17-dioxo-9,14-dioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl] 3,4,5-trihydroxybenzoate

Drug info:

PubChemData

Smile

C1C2C(C(C([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C1=O)O)O)O)O)O)O

DOS

IR

Vibrations