Geometry & MOs

Info

ID:

447110

PubChem CID:

135280351

Reduced:

NOH10C12 (2)

Stoich.:

ABC10D12 (2)

Weight, g/mol:

799.513552

ΔHf, kcal/mol:

25.85

Dipole, Da:

4.29

IP(EA), eV:

 -8.63(-0.65)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,3S)-3-[[(3aR,5aR,5bR,9S,11aR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-[(6-methylpyridine-2-carbonyl)amino]propanoyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxycarbonyl]-2,2-dimethylcyclobutane-1-carboxylic acid

Drug info:

PubChemData

Smile

C=CC(=O)N1CC(C1)C2=CNC3=C2C=CC(=C3)C4=CC(=CC5=CC=CC=C54)O

DOS

IR

Vibrations