Geometry & MOs

Info

ID:

16153

PubChem CID:

460279

Reduced:

Cl2O6C39H48 (1)

Stoich.:

A2B6C39D48 (1)

Weight, g/mol:

682.282795

ΔHf, kcal/mol:

-288.07

Dipole, Da:

10.01

IP(EA), eV:

 -9.75(-1.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[(5R)-1-(3-carboxy-5-chloro-4-hydroxyphenyl)-5-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]hex-1-enyl]-3-chloro-2-hydroxybenzoic acid

Drug info:

PubChemData

Smile

C[C@H](CCC=C(C1=CC(=C(C(=C1)Cl)O)C(=O)O)C2=CC(=C(C(=C2)Cl)O)C(=O)O)[C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CCCC6)C)C

DOS

IR

Vibrations