Geometry & MOs

Info

ID:

319621

PubChem CID:

126656817

Reduced:

NSO6C21H23 (1)

Stoich.:

ABC6D21E23 (1)

Weight, g/mol:

384.241293

ΔHf, kcal/mol:

-189.8

Dipole, Da:

11.8

IP(EA), eV:

 -8.47(-0.54)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,15R,16S,17S)-3-[ethoxy(hydroxy)methyl]-17-ethyl-16-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)N2CCC(C2=O)OC3=CC=C(C=C3)C=O)OCCS(=O)(=O)C

DOS

IR

Vibrations