Geometry & MOs

Info

ID:

296798

PubChem CID:

117593534

Reduced:

O5C26H32 (2)

Stoich.:

A5B26C32 (2)

Weight, g/mol:

1040.455821

ΔHf, kcal/mol:

-407.37

Dipole, Da:

7.09

IP(EA), eV:

 -8.1(-0.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-(3-carboxybut-2-enyl)-14-hydroxy-6,6,18-trimethyl-21-(3-methylbut-2-enyl)-18-(4-methylpent-3-enyl)-12-oxo-2,5,19-trioxapentacyclo[11.8.0.03,7.03,11.015,20]henicosa-1(13),10,14,16,20-pentaene-4-carboxylic acid;5,6-dimethoxy-7-(4-methoxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-8-one

Drug info:

PubChemData

Smile

CC1=C2CC=C3C(C2=CC(=C1O)O)(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C.CC(C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC

DOS

IR

Vibrations