Geometry & MOs

Info

ID:

300533

PubChem CID:

121360434

Reduced:

NOP2C53H69 (1)

Stoich.:

ABC2D53E69 (1)

Weight, g/mol:

534.374281

ΔHf, kcal/mol:

-47.77

Dipole, Da:

1.28

IP(EA), eV:

 -8.41(-0.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[2-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethylsulfinyl]propanoic acid

Drug info:

PubChemData

Smile

C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)OCCN(P(C5=CC=CC=C5)C6=CC=CC=C6)P(C7=CC=CC=C7)C8=CC=CC=C8)C)C

DOS

IR

Vibrations