Geometry & MOs

Info

ID:

125622

PubChem CID:

50930244

Reduced:

ON3C18H21 (1)

Stoich.:

AB3C18D21 (1)

Weight, g/mol:

495.319603

ΔHf, kcal/mol:

21.96

Dipole, Da:

6.94

IP(EA), eV:

 -8.8(-0.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(4R)-4-[(1R,3S,5S,10S,12S,13R,17R)-1,3,7,12-tetrahydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propanoic acid

Drug info:

PubChemData

Smile

C/C(=N\NC(=O)C1=CNC2=CC=CC=C21)/[C@@H]3C[C@@H]4CC[C@@H]3C4

DOS

IR

Vibrations