Geometry & MOs

Info

ID:

326799

PubChem CID:

126688218

Reduced:

ISN2O4C27H31 (1)

Stoich.:

ABC2D4E27F31 (1)

Weight, g/mol:

522.255229

ΔHf, kcal/mol:

-122.17

Dipole, Da:

5.53

IP(EA), eV:

 -8.76(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(13S,15S)-2-tert-butyl-3-hydroxy-16-(hydroxymethylidene)-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)propanamide

Drug info:

PubChemData

Smile

CC1=CN=C(S1)NC(=O)CC[C@H]2C3C4CCC5=CC(=C(C=C5C4CC[C@@]3(C(=O)C2=CO)C)I)OC

DOS

IR

Vibrations