Geometry & MOs

Info

ID:

3738

PubChem CID:

10091

Reduced:

O9C31H46 (1)

Stoich.:

A9B31C46 (1)

Weight, g/mol:

562.314183

ΔHf, kcal/mol:

-418.67

Dipole, Da:

6.65

IP(EA), eV:

 -9.56(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1[C@H](C(C([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@]5([C@@]4(CC[C@@H]5C6=COC(=O)C=C6)O)C)CO)O)OC)O

DOS

IR

Vibrations