Geometry & MOs

Info

ID:

161742

PubChem CID:

57392507

Reduced:

SCl2N4O5C26H34 (1)

Stoich.:

AB2C4D5E26F34 (1)

Weight, g/mol:

626.345483

ΔHf, kcal/mol:

-210.77

Dipole, Da:

3.53

IP(EA), eV:

 -8.94(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(2R,5R,6S)-6-[(1S,3S,7S,8S,11S,12S,14S,15R,16R)-14-acetyloxy-7,12,16-trimethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-5-hydroxy-2-methyl-3-methylidene-4-oxoheptoxy]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC(=C(S1)NC(=O)NC2=C(C(=CC=C2)Cl)Cl)C(=O)N3CCC(=O)N(CC3)CCOCCOC

DOS

IR

Vibrations