Geometry & MOs

Info

ID:

228074

PubChem CID:

87563336

Reduced:

PdSN2O4C16H34 (1)

Stoich.:

ABC2D4E16F34 (1)

Weight, g/mol:

458.375995

ΔHf, kcal/mol:

5.21

Dipole, Da:

3.55

IP(EA), eV:

 -5.34(-2.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-1-yl]propanal

Drug info:

PubChemData

Smile

CCCCCCC[CH2-].CCCCC1=[N+](C=CN1)C.OS(=O)(=O)O.[Pd]

DOS

IR

Vibrations