Geometry & MOs

Info

ID:	37082
PubChem CID:	8016587
Reduced:	N2O2C21H28 (1)
Stoich.:	A2B2C21D28 (1)
Weight, g/mol:	398.209324
ΔH_f, kcal/mol:	-45.33
Dipole, Da:	2.99
IP(EA), eV:	-8.19(-0.03)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S,5R,8R,9S,10S,13R,17S)-3,5-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-1,2,3,4,6,7,8,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthrene-10-carbaldehyde

Drug info:

PubChemData

Smile

CC(C)OC1=CC=C(C=C1)OCCN2CCCC[C@@H]2C3=CN=CC=C3

DOS

IR

Vibrations