Geometry & MOs

Info

ID:

3717

PubChem CID:

10055

Reduced:

O5C16H24 (2)

Stoich.:

A5B16C24 (2)

Weight, g/mol:

592.324748

ΔHf, kcal/mol:

-482.79

Dipole, Da:

8.42

IP(EA), eV:

 -9.81(-0.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

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(C[C@@H](C5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)OC)O

DOS

IR

Vibrations