Geometry & MOs

Info

ID:

308284

PubChem CID:

125325705

Reduced:

ClON5H18C21 (1)

Stoich.:

ABC5D18E21 (1)

Weight, g/mol:

587.309432

ΔHf, kcal/mol:

59.66

Dipole, Da:

8.63

IP(EA), eV:

 -9.07(-1.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2S,3R,4S,6S)-6-[[(3S,5R,8S,9R,10R,13R,14S,17S)-10-cyano-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl] acetate

Drug info:

PubChemData

Smile

CC1=CC2=C(N=C(N=C2C=C1C)NC3=NC(=O)CC(=N3)C4=CC=C(C=C4)Cl)C

DOS

IR

Vibrations