Geometry & MOs

Info

ID:

12825

PubChem CID:

146312

Reduced:

NO11C36H39 (1)

Stoich.:

AB11C36D39 (1)

Weight, g/mol:

661.252311

ΔHf, kcal/mol:

-404.24

Dipole, Da:

5.4

IP(EA), eV:

 -8.94(-0.77)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1S,2S,6S,7R,10S,11R,13S,14R,15R)-13-acetyloxy-1,6,7-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-[(2-hydroxybenzoyl)amino]benzoate

Drug info:

PubChemData

Smile

C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@]4([C@@H](C(=C3)CO)O)O)C)O)OC(=O)C)OC(=O)C5=CC=CC=C5NC(=O)C6=CC=CC=C6O

DOS

IR

Vibrations