Geometry & MOs

Info

ID:

188726

PubChem CID:

77759556

Reduced:

SN3O6C16H17 (1)

Stoich.:

AB3C6D16E17 (1)

Weight, g/mol:

671.548874

ΔHf, kcal/mol:

-197.85

Dipole, Da:

0.71

IP(EA), eV:

 -9.7(-1.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[7,12-dihydroxy-10,13-dimethyl-3-(octadec-9-enoylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

Drug info:

PubChemData

Smile

CC(=O)NC(=CC(=O)N1CCC2C1C(=O)N2S(=O)(=O)O)C3=CC=CC=C3

DOS

IR

Vibrations