Geometry & MOs

Info

ID:

125627

PubChem CID:

50930435

Reduced:

NO4C34H53 (1)

Stoich.:

AB4C34D53 (1)

Weight, g/mol:

492.163162

ΔHf, kcal/mol:

-241.95

Dipole, Da:

3.19

IP(EA), eV:

 -9.62(0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

trimethyl (1R,4E,5S,7S,8S,9S)-1-hydroxy-4-[hydroxy(methoxy)methylidene]-7-(3-methoxyphenyl)-3-oxobicyclo[3.3.1]nonane-2,8,9-tricarboxylate

Drug info:

PubChemData

Smile

C[C@@H](C(=O)OC)NC(=O)[C@]12CCC(C1C3CCC4[C@]5(CCC(=O)C(C5CC[C@]4([C@]3(CC2)C)C)(C)C)C)C(=C)C

DOS

IR

Vibrations