Geometry & MOs

Info

ID:

298118

PubChem CID:

117647587

Reduced:

ClSO6C24H27 (1)

Stoich.:

ABC6D24E27 (1)

Weight, g/mol:

660.329833

ΔHf, kcal/mol:

-251.89

Dipole, Da:

2.24

IP(EA), eV:

 -8.9(-0.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(E)-4-[7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-19,19-dimethyl-5-(3-methylbut-2-enyl)-10,15-dioxo-3,12,18-trioxahexacyclo[12.5.1.02,11.02,17.04,9.011,13]icosa-4,6,8-trien-17-yl]-2-methylbut-2-enoic acid

Drug info:

PubChemData

Smile

C[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)Cl)CC3=CC=C(C=C3)O)SC)OC(=O)C)OC(=O)C

DOS

IR

Vibrations