Geometry & MOs

Info

ID:

447097

PubChem CID:

135280277

Reduced:

NO7C16H19 (1)

Stoich.:

AB7C16D19 (1)

Weight, g/mol:

788.497567

ΔHf, kcal/mol:

-257.56

Dipole, Da:

4.56

IP(EA), eV:

 -10.01(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,3S)-3-[[(3aR,5aR,5bR,8R,9S,11aS,13aS)-3a-[[2-[(2,5-dimethylfuran-3-carbonyl)amino]-2-methylpropanoyl]amino]-5a,5b,8,11a-tetramethyl-2-oxo-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

Drug info:

PubChemData

Smile

CC(=O)O[C@H]1CC(ONC1OC(=O)C)COC(=O)C2=CC=CC=C2

DOS

IR

Vibrations