Geometry & MOs

Info

ID:

4589

PubChem CID:

11680

Reduced:

O9C30H46 (1)

Stoich.:

A9B30C46 (1)

Weight, g/mol:

550.314183

ΔHf, kcal/mol:

-438.43

Dipole, Da:

8.27

IP(EA), eV:

 -9.96(-0.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[(3S,5R,10S,13R,14S,17R)-3-[(2R,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-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=CC(=O)OC6)O)O)C)C)O)OC)O

DOS

IR

Vibrations