Geometry & MOs

Info

ID:

15546

PubChem CID:

443957

Reduced:

O4C15H21 (2)

Stoich.:

A4B15C21 (2)

Weight, g/mol:

530.287968

ΔHf, kcal/mol:

-360.02

Dipole, Da:

1.91

IP(EA), eV:

 -9.54(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

5-[(3S,8R,9S,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one

Drug info:

PubChemData

Smile

C[C@H]1[C@@H]([C@H]([C@H](C(O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O

DOS

IR

Vibrations