Geometry & MOs

Info

ID:

148048

PubChem CID:

53787710

Reduced:

SN2O5H12C13 (1)

Stoich.:

AB2C5D12E13 (1)

Weight, g/mol:

642.558711

ΔHf, kcal/mol:

-151.23

Dipole, Da:

5.73

IP(EA), eV:

 -8.7(-1.32)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(4R)-4-[(3S,7R,8S,9S,10R,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-1-octadec-9-en-7-yl-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

C1=CC=C(C(=C1)C(=O)O)S(=O)(=O)NC2=CC(=C(C=C2)O)N

DOS

IR

Vibrations