Geometry & MOs

Info

ID:

160262

PubChem CID:

57309608

Reduced:

O4C23H36 (1)

Stoich.:

A4B23C36 (1)

Weight, g/mol:

672.3523

ΔHf, kcal/mol:

-180.02

Dipole, Da:

3.94

IP(EA), eV:

 -8.53(0.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(8S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-17-[2-[4-(6-pyrrolidin-1-ylpyridin-2-yl)piperazin-1-yl]acetyl]-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl]but-2-enedioic acid

Drug info:

PubChemData

Smile

CCCCCCC=CC1=C(CCC1)CC(=C=CCC(C(=O)OCC)(O)O)C

DOS

IR

Vibrations