Geometry & MOs

Info

ID:

47273

PubChem CID:

10531042

Reduced:

SN3O6H25C31 (1)

Stoich.:

AB3C6D25E31 (1)

Weight, g/mol:

567.283217

ΔHf, kcal/mol:

-126.09

Dipole, Da:

1.91

IP(EA), eV:

 -9.31(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3S,3aS,6aS,10S,10aR)-4-formyl-7,7-dimethyl-3-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-10-yl] 4-nitrobenzoate

Drug info:

PubChemData

Smile

C=C1[C@H]([C@@H](S[C@@H]1N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5

DOS

IR

Vibrations