Geometry & MOs

Info

ID:

300535

PubChem CID:

121360444

Reduced:

NO4C32H56 (1)

Stoich.:

AB4C32D56 (1)

Weight, g/mol:

558.403273

ΔHf, kcal/mol:

-220.2

Dipole, Da:

1.8

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.757912

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]oxycarbonylamino]ethylamino]-3-oxopropanoic acid

Drug info:

PubChemData

Smile

C[C@H](CCCC(C)C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)OCC[N+](C)(CC(=O)O)O)C)C

DOS

IR

Vibrations