Geometry & MOs

Info

ID:

162181

PubChem CID:

57393863

Reduced:

NSO6C35H37 (1)

Stoich.:

ABC6D35E37 (1)

Weight, g/mol:

550.213758

ΔHf, kcal/mol:

-178.37

Dipole, Da:

7.09

IP(EA), eV:

 -8.84(-0.96)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-10,13-dimethyl-3-oxo-17-(2-pyrimidin-2-ylsulfanylacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] furan-2-carboxylate

Drug info:

PubChemData

Smile

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CSC5=NC6=CC=CC=C6C=C5)OC(=O)C7=CC=CO7)C)O

DOS

IR

Vibrations