Geometry & MOs

Info

ID:	393599
PubChem CID:	135021180
Reduced:	SN3O3H15C16 (1)
Stoich.:	AB3C3D15E16 (1)
Weight, g/mol:	348.193674
ΔH_f, kcal/mol:	-32.69
Dipole, Da:	8.39
IP(EA), eV:	-10.47(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,9R,12S,16R,17R)-9,17-dihydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)S(=O)(=O)N2C/C(=C/C#N)/CC(C2=O)(C)C#N

DOS

IR

Vibrations