Geometry & MOs

Info

ID:

447102

PubChem CID:

135280312

Reduced:

O3C10H10 (2)

Stoich.:

A3B10C10 (2)

Weight, g/mol:

852.565253

ΔHf, kcal/mol:

-209.15

Dipole, Da:

1.63

IP(EA), eV:

 -10.02(-0.75)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,3S)-3-[[(3aR,5aR,5bR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[2-methyl-2-[(1-phenylcyclopentanecarbonyl)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[C@@]1(CO[C@@H]([C@H]1OC(=O)C2=CC=CC=C2)COC(=O)C3=CC=CC=C3)O

DOS

IR

Vibrations