Geometry & MOs

Info

ID:

297852

PubChem CID:

117633874

Reduced:

SN2O4F6H33C38 (1)

Stoich.:

AB2C4D6E33F38 (1)

Weight, g/mol:

469.355594

ΔHf, kcal/mol:

-303.55

Dipole, Da:

5.94

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 2.303678

Charge, e:

 0

Chem-info

IUPAC name:

(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,12aS,12bR)-4'-(2-hydroxyethyl)-3',6',11,12b-tetramethylspiro[1,2,3,5,6,6a,6b,7,8,10,12,12a-dodecahydronaphtho[2,1-a]azulene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-3-ol

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC=C(C=C1)C(CC2=CC=C(C=C2)C(=O)NCCS(=O)[O-])C3=NOC(=C3)C4=CC=CC(=C4)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F

DOS

IR

Vibrations