Geometry & MOs

Info

ID:

15460

PubChem CID:

442275

Reduced:

O12C25H30 (1)

Stoich.:

A12B25C30 (1)

Weight, g/mol:

522.173726

ΔHf, kcal/mol:

-453.9

Dipole, Da:

4.39

IP(EA), eV:

 -9.89(-0.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (1R,4S,6R,9S,10S,11S)-9-acetyloxy-10-[(2R,3R)-3-acetyloxy-2-hydroxy-2-methylbutanoyl]oxy-3-methyl-12-methylidene-13-oxo-5,14-dioxatricyclo[9.3.0.04,6]tetradeca-2,7-diene-8-carboxylate

Drug info:

PubChemData

Smile

CC1=C[C@@H]2[C@@H]([C@@H]([C@H](C(=C[C@@H]3[C@H]1O3)C(=O)OC)OC(=O)C)OC(=O)[C@@](C)([C@@H](C)OC(=O)C)O)C(=C)C(=O)O2

DOS

IR

Vibrations