Geometry & MOs

Info

ID:

307897

PubChem CID:

125310662

Reduced:

NO13C36H39 (1)

Stoich.:

AB13C36D39 (1)

Weight, g/mol:

556.278466

ΔHf, kcal/mol:

-491.98

Dipole, Da:

5.91

IP(EA), eV:

 -8.73(-0.12)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(1R,3aS,5S,5aR,6R,8S,8aR,9R,9aS)-9-acetyloxy-1-[(4-benzoylpiperazin-1-yl)methyl]-8-hydroxy-5,8a-dimethyl-2-oxo-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-6-yl] acetate

Drug info:

PubChemData

Smile

CC(=O)O[C@@H]1[C@H]([C@@H](O[C@H]([C@H]1OC(=O)C)OC2=C(C=CC(=C2)CCNC(=O)OCC3=CC=CC=C3)OCC4=CC=CC=C4)C(=O)OC)OC(=O)C

DOS

IR

Vibrations