Geometry & MOs

Info

ID:

314038

PubChem CID:

126619885

Reduced:

ClS2O5N11C56H62 (1)

Stoich.:

AB2C5D11E56F62 (1)

Weight, g/mol:

529.413109

ΔHf, kcal/mol:

-66.43

Dipole, Da:

21.07

IP(EA), eV:

 -8.9(-1.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(3S,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] (2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NC[C@H](C)N4C=C(N=C4)C5=CC=C(C=C5)CC(=O)N[C@H](C(=O)N6C[C@@H](C[C@H]6C(=O)N[C@@H](C)C7=CC=C(C=C7)C8=C(N=CS8)C)O)C(C)(C)C)C9=CC=C(C=C9)Cl)C

DOS

IR

Vibrations